www.sciencemag.

org/content/342/6165/1502/suppl/DC1

Supplementary Materials for

Unexpected Stable Stoichiometries of Sodium Chlorides

Weiwei Zhang,* Artem R. Oganov,* Alexander F. Goncharov, Qiang Zhu,
Salah Eddine Boulfelfel, Andriy O. Lyakhov, Elissaios Stavrou, Maddury Somayazulu,
Vitali B. Prakapenka, Zuzana Konôpková

*Corresponding author. E-mail: [email protected] (W.Z.); [email protected] (A.R.O.)

Published 20 December 2013, Science 342, 1502 (2013)

DOI: 10.1126/science.1244989

This PDF file includes:

Materials and Methods
Supplementary Text
Figs. S1 to S12
Table S1
Typical input file for USPEX code
References
 Supplementary Materials for

Unexpected stable stoichiometries of sodium chlorides

Authors: Weiwei Zhang1, 2, *

, Artem R. Oganov2, 3, 4*
, Alexander F. Goncharov5,6,

Qiang Zhu2, Salah Eddine Boulfelfel2, Andriy O. Lyakhov2, Elissaios Stavrou5, Maddury

Somayazulu5, Vitali B. Prakapenka7, Zuzana Konôpková8

1
Department of Applied Physics, China Agricultural University, Beijing, 100080, China. 2Department of
Geosciences, Center for Materials by Design, and Institute for Advanced Computational Science, State
University of New York, Stony Brook, NY 11794-2100, U.S.A. 3Moscow Institute of Physics and
Technology, 9 Institutskiy Lane, Dolgoprudny city, Moscow Region, 141700, Russia. 4School of Materials
Science, Northwestern Polytechnical University, Xi'an,710072, China. 5Geophysical Laboratory, Carnegie
Institution of Washington, 5251 Broad Branch Road NW, Washington, D.C. 20015, U.S.A. 6Center for
Energy Matter in Extreme Environments and Key Laboratory of Materials Physics, Institute of Solid State
Physics, Chinese Academy of Sciences, 350 Shushanghu Road, Hefei, Anhui 230031, China. 7Center for
Advanced Radiation Sources, University of Chicago, Chicago, Illinois 60637, U.S.A. 8Photon Science
DESY, D-22607 Hamburg, Germany

*To whom correspondence should be addressed.

E-mail: [email protected], [email protected].

*These authors contributed equally to this work.

Materials and Methods

Calculations.
Predictions of stable phases were done using the USPEX code (11-13) in the
variable-composition mode (14). The first generation of structures was produced
randomly and the succeeding generations were obtained by applying heredity, atom
transmutation, and lattice mutation operations, with probabilities of 60%, 10% and 30%,
respectively. 80% non-identical structures of each generation with the lowest enthalpies
were used to produce the next generation. All structures were relaxed using density
functional theory (DFT) calculations within the Perdew-Burke-Ernzerhof (PBE) (24), as
implemented in the VASP code (25). We used the all-electron projector augmented wave
(PAW) (26) with [He] core (radius 1.45 a.u.) for Na and [Ne] core (radius 1.50 a.u.) for
Cl, plane-wave basis sets with the 980 eV cutoff, and dense Monkhorst-Pack meshes with
resolution 2π×0.05Ǻ-1. Having identified the most stable compositions and structures, we
relaxed them at pressures from 1 atm to 300 GPa with an even denser Monkhorst-Pack
2
mesh with resolution 2π×0.03Ǻ-1. Bader charge analysis was done using the grid-based
algorithm (27) with 120x120x120 grids.
Phonons and Raman spectra were computed within density-functional perturbation theory
as implemented in the Quantum Espresso package (28). We used a plane-wave kinetic
energy cutoff of 180 Ry, in conjunction with dense k- and q-point meshes. For example,
for Pm3n-NaCl3, we used a 12×12×12 mesh for the Brillouin zone, and 4×4×4 q-mesh
for computing the force constants matrix. The electron-phonon coupling matrix elements
for the electron-phonon interaction coefficients were calculated with a large 16×16×16
grid.
We find that phase stability fields in Fig. 1 (computed without zero-point vibrational
energies) are only slightly affected by the zero-point energy. For example, the reaction
NaCl + 2Na = Na3Cl is predicted to be thermodynamically favorable above 77 GPa if
zero-point energy is neglected, and above 82 GPa when it is included.
Experiments.
We loaded two stacked NaCl thin (5-8 µm) plates of 50 x 50 µm dimensions in the
DAC cavity of 80 µm diameter made in preindented to 35 µm thickness rhenium gasket
and filled the rest of the cavity either cryogenically by molecular chlorine or with sodium
inside a glove box for the Cl and Na rich compounds, respectively. Diamond anvils
with 200 µm diameter flat tips were used. Optical absorption and Raman spectra were
monitored on pressure increase. At 55-60 GPa due to the bandgap narrowing, Cl2 became
sufficiently absorptive to couple to a 1075 nm fiber laser radiation. Laser heating at 55-80
GPa via absorption by chlorine (which reduces sufficiently its semiconducting gap under
pressure) or metallic Na results in a chemical reaction, which was detected by a sudden
increase in temperature near and above 2000 K. For both setups (excess of chlorine and
excess of sodium), experiments were repeated several times and with different starting
pressures i.e. the pressure where the laser heating has been performed.
We laser heated the NaCl plate which is insulated from the diamond anvils from all sides
by chlorine, as this configuration allows heating it from both sides. In the case of excess
of Na, coupling was achieved through the metallic Na. In this case, we loaded in a glove
box a small piece of Na in the DAC cavity between two thin NaCl plates positioned on
each diamond anvil.
The laser heating remains very local during this procedure as our radiometric
measurements and finite element calculations show. Thus, we do not expect any reaction
with a gasket material (which remains cold during the heating) or with diamond anvils;
this was verified by reversibility in pressure of the Raman observations.
Raman studies were performed using 488 and 532 nm lines of a solid-state laser. The laser
probing spot dimension was 4 µm. Raman spectra were analyzed with a spectral resolution
of 4 cm-1 using a single-stage grating spectrograph equipped with a CCD array detector.
Optical absorption spectra in visible and near IR spectral ranges were measured using an
all-mirror custom microscope system coupled to a grating spectrometer equipped with a
CCD detector (29). Laser heating was performed in a double-sided laser heating system
combined with a confocal Raman probe (30, 31) and also at the undulator XRD beamline at
GeoSoilEnviroCARS, APS, Chicago and Extreme Conditions Beamline P02.2 at DESY
(Germany), which have online laser heating capabilities. Temperature was determined

3
spectroradiometrically. Synchrotron XRD data were also collected on the quenched
samples using bending magnet beamlines of GeoSoilEnviroCARS and of HPCAT at the
Advanced Photon Source (32). The X-ray probing beam size was about 10 µm at the
bending beamlines, and 2-5 µm at the undulator beamlines.

Supplementary text

Brief descriptions of the crystal structures.

NaCl7 is stable above 142 GPa and has a cubic structure (space group Pm3) with 1
formula unit (f.u.) in the primitive cell. At 200 GPa it has the optimized lattice parameter
a = 4.133 Ǻ, with Na atoms occupying the Wyckoff 1a (0.0, 0.0, 0.0) position; there are
two inequivalent Cl sites – Cl1 atoms occupy the 1b (0.5, 0.5, 0.5) and Cl2 the 6g (x, 0.5,
0.0) site with x=0.248. Na atoms sit at the corners of the cubic unit cell, while Cl2 atoms
form an icosahedron around the Cl1 atoms. The nearest distance between Cl1 and Cl2 is
2.31 Ǻ, whereas the shortest Cl2-Cl2 distance is 2.05 Ǻ. This structure is shown in Fig.
2(b) and can be described as a derivative of the A15 (β-W or Cr3Si) structure type.
NaCl3-Pnma structure is stable at 20-48 GPa. It has 4 f.u. in the unit cell. This
structure at 40 GPa has parameters a = 7.497 Ǻ, b = 4.539 Ǻ, c = 6.510 Ǻ, with all atoms
occupying Wyckoff 4c (x, 0.25, z) sites with x=0.342 and z= 0.480 for Na, x = 0.141 and
z = 0.180 for Cl1, x = 0.095 and z = 0.741 for Cl2, and x = 0.383 and z = 0.966 for Cl3.
NaCl3–Pm3n is predicted to become stable above 48 GPa. This is a metal with an
A15 (Cr3Si-type) structure with space group Pm3n and 2 f.u. in the primitive cell. At 200
GPa, the Pm3n-NaCl3 structure has the optimized lattice parameter a = 4.114 Ǻ with Na
and Cl occupying the Wyckoff 2a (0.0, 0.0, 0.0) and 6d (0.25, 0.5, 0.0) positions,
respectively. The nearest Na-Cl distance is 2.30 Ǻ, whereas the shortest Cl-Cl distance is
2.06 Ǻ - only slightly longer than the bond length in the Cl2 molecule (1.99 Ǻ). However,
here and in NaCl7, there are no molecules and short Cl-Cl bonds form extended
monatomic chains running along the three mutually perpendicular axes. The A15
structure is common for type-II high-Tc superconductors (which before the discovery of
cuprate superconductors for decades held the record of highest known TC values) with
strong electron-phonon coupling. However, our calculations for A15-type NaCl3 found
no evidence of superconductivity.
P4/mmm-Na3Cl at 140 GPa has lattice parameters a = 2.786 Ǻ and c =4.811 Ǻ, with
Na occupying the Wyckoff 1b (0.0, 0.0, 0.5) and 2h (0.5, 0.5, 0.238) positions, and Cl
atoms at 1a (0.0, 0.0, 0.0) sites.
Pm3m-NaCl at 140 GPa has lattice parameter a =2.667 Ǻ, and Na and Cl occupy
the 1a (0.0, 0.0, 0.0) and 1b (0.5, 0.5, 0.5) sites, respectively.
P4/m-Na3Cl2 structure at 140 GPa has lattice parameters a =5.753 Ǻ and c =2.820 Ǻ,
with Na atoms occupying the Wyckoff 4k (0.901, 0.676, 0.5), 1d (0.5, 0.5, 0.5), and 1a
(0.0, 0.0, 0.0) positions, and Cl at 4j (0.799, 0.372, 0.0) sites.
Cmmm-Na3Cl2 structure at 280 GPa has lattice parameters a=9.881 Ǻ, b=2.925 Ǻ
and c=2.508 Ǻ with Na atoms occupying the Wyckoff 2b (0.5, 0.0, 0.0), 4g (x, 0.5, 0)
positions with x= 0.196 and Cl 4h (x, 0.0, 0.5) at sites with x=0.115.

4
 P4/mmm-Na2Cl at 120 GPa has lattice parameters a =2.790 Ǻ and c =7.569 Ǻ, with
Na atoms occupying the Wyckoff 1b (0.0, 0.0, 0.5), 1c (0.5, 0.5, 0.0), and 2g (0.0, 0.0,
0.827) positions, and Cl sitting at 2h (0.5, 0.5, 0.673) sites.
Cmmm-Na2Cl at 180 GPa has lattice parameters a = 3.291 Ǻ, b =10.385 Ǻ, c
=2.984 Ǻ, and Na atoms at the Wyckoff 2b (0.0, 0.5, 0.0), 2d (0.5, 0.5, 0.5), and 4j (0.5,
0.181, 0.5) positions, and Cl in the 4i (0.0, 0.153, 0.0) sites.
Imma-Na2Cl at 300 GPa has lattice parameters a = 4.929 Ǻ, b =3.106 Ǻ, c =5.353 Ǻ,
with Na and Cl atoms occupying the Wyckoff 8i (0.791, 0.75, 0.588) and 4e (0.0, 0.25,
0.798) positions, respectively.

5
Figure S1. Convex hull diagrams for the Na-Cl system at several pressures. Solid
circles represent stable structures; open circles metastable structures.

6
A

Figure S2. Convex hull diagrams for the (A) Na-NaCl and (B) NaCl-Cl systems. This
illustrates that the formation of new sodium chlorides is a strongly exothermic process.

7
Figure S3. Equation of state of B2-NaCl from experiment (4, 5) and theory (this work).
The solid line is a 3rd-order Birch-Murnaghan fit to the energy-volume data from 40 GPa
to 300 GPa. Circles are from experiments of Ref.5 with pressure determined using the
equation of state of platinum. Squares are from experiments of Ref.4 with pressure
determined using the equation of state of MgO. This simple comparison shows how
accurately theoretical calculations model high-pressure behavior of NaCl.

8
Figure S4. Phonon dispersion curves of cubic NaCl3 at 60 GPa. Such calculations were
done for all predicted structures to ensure their dynamical stability.

9
Figure S5. Electronic densities of states of sodium chlorides.

10
A B

Figure S6. Optical properties of a material synthesized at 60 GPa and 2000 K in the DAC.
(A) Optical photographs of the sample in transmitted and reflected light (top) and only
reflected (bottom) light, demonstrating strong reflectivity. (B) Optical absorption spectra
of a new material in comparison to that of Cl2 medium. The former one can have a
background contribution from unreacted chlorine medium. The latter we monitored as a
function of pressure and showed a monotonous red shift without a substantial change in
shape.

11
Figure S7. Powder X-ray diffraction patterns of NaCl3 at 65 GPa. Vertical ticks
correspond to Bragg peaks of Pnma-NaCl3 (blue) and B2-NaCl (black). The X-ray
wavelength is 0.2895 Å

12
Figure S8. Raman spectrum on sample quenched to 300 K. Vertical bars correspond to
the positions of the Brillouin-zone-center optical phonons of the cubic Pm3n-NaCl3
computed in this work. Broad Raman peaks at 670 and 820 cm-1 can be interpreted as
second-order scattering (overtones and combination bands).

13
Figure S9. Raman spectrum on sample quenched to 300 K after heating at 60 GPa.
Vertical bars correspond to the positions of the Brillouin-zone-center optical phonons of
the orthorhombic Pnma-NaCl3 computed in this work.

14
Figure S10. Frequency-pressure plots of the observed Raman modes of the Cl-rich
compound (black circles) and calculated zone-center phonons for the cubic (blue lines)
and orthorhombic (green lines) phases of NaCl3. The solid lines are the least-squares fits.

15
Figure S11. Raman spectrum on the Na-rich material quenched to 300 K and unloaded to
40 GPa. Vertical bars correspond to the positions of the Brillouin-zone-center optical
phonons of the tetragonal P4/mmm-Na3Cl computed in this work; two taller bars
correspond to Raman active modes.

16
Figure S12. Frequency-pressure plots of observed Raman modes of Na3Cl (black circles)
and calculated zone-center phonons (blue lines).

17
Table S1. Structures of Pnma-NaCl3 at 40 GPa, and A15-type (Pm3n) NaCl3 and NaCl7
at 200 GPa, and the corresponding atomic Bader charges (Q) and volumes (V).

Lattice Wyckoff x Y Z Q, |e| V, Å3

parameters position

NaCl7 a = 4.133 Ǻ Na(1a) 0.000 0.000 0.000 +0.827 4.30

Cl(1b) 0.500 0.500 0.500 +0.067 8.63

Cl(6g) 0.248 0.500 0.000 -0.149 9.61

Pm3n-Na a = 4.114 Ǻ Na(2a) 0.000 0.000 0.000 +0.823 4.16

Cl3

Cl(6d) 0.250 0.500 0.000 -0.275 9.90

Pnma-Na a = 7.497 Ǻ Na(4c) 0.342 0.250 0.480 +0.833 6.77

Cl3 b = 4.539 Ǻ
c = 6.510
Ǻ Cl(4c) 0.141 0.250 0.180 -0.524 17.67

Cl(4c) 0.383 0.250 0.966 -0.035 14.67

Cl(4c) 0.095 0.250 0.741 -0.274 16.27

18
Typical input file for prediction of stable compounds in the Na-Cl system (USPEX
code):
PARAMETERS EVOLUTIONARY ALGORITHM

******************************************

* TYPE OF RUN AND SYSTEM *

******************************************

USPEX : calculationMethod (USPEX, VCNEB, META)

301 : calculationType (dimension: 0-3; molecule: 0/1; varcomp: 0/1)

1 : optType (1=enthalpy, 2=volume, 3=hardness, etc.)

% numSpecices

10

01

% EndNumSpecices

% atomType

Na Cl

% EndAtomType

% valences

11

% endValences

******************************************

* POPULATION *

******************************************

60 : populationSize (how many individuals per generation)

120 : initialPopSize

50 : numGenerations (how many generations shall be calculated)

20 : stopCrit

******************************************

% FIRST VAR. COMP. GENERATION *

******************************************

11 : firstGeneMax (how many different compositions for first generation)

19
8 : minAt (minimum amount of atoms/cell for first generation)

16 : maxAt (maximum amount of atoms/cell for first generation)

******************************************

* SURVIVAL OF THE FITTEST AND SELECTION *

******************************************

0 : reoptOld

0.8 : bestFrac

******************************************

* VARIATION OPERATORS *

******************************************

0.60 : fracGene (fraction of generation produced by heredity)

0.10 : fracTrans (fraction of the generation produced by permutations)

****************************************

* CONSTRAINTS *

****************************************

1.6 : minVectorLength ( minimal length of any lattice vector)

% IonDistances

1.0 1.0

0.0 1.0

% EndDistances

*****************************************

* CELL *

*****************************************

% Latticevalues (this word MUST stay here, type values below)

8.7 8.9

% Endvalues (this word MUST stay here)

*****************************************

* DETAILS OF AB INITIO CALCULATIONS *

*****************************************

% supported: 1-vasp, 2-siesta, 3-gulp, 4-LAMMPS, 5-NeuralNetworks

20
% 6-NeuralNetworks, 7-cp2k, 8-QuantumEspresso, 9-ASE, 10-ATK, 11-CASTEP

abinitioCode (which code from CommandExecutable shall be used for calculation? )

11111

ENDabinit

%Resolution for KPOINTS - one number per step or just one number in total)

% KresolStart

0.14 0.12 0.10 0.08 0.05

% Kresolend

% numProcessors (how many processors per calculation)

88888

% EndProcessors

20 : numParallelCalcs (how many parallel calculations shall be performed)

% commandExecutable

mpirun -np 8 vasp > log

% EndExecutable

*****************************************

* HARDWARE-RELATED *

*****************************************

QSH : whichCluster (default 0, others: CFN, QSH, xservDE)

******************************************

% FINGERPRINTS SETTINGS *

******************************************

0.03 : sigmaFing

0.08 : deltaFing

10.0 : RmaxFing

0.010 : toleranceFing (tolerance for identical structures)

21
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