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DOE OSTI2020

Materials Data on CoH18N6(ClO)3 by Materials Project

Co(NH3)6ClO3Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrochloric acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.51 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH12(ClO6)2 by Materials Project

Mg(H2O)6(ClO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two magnesium;hexahydrate molecules and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18Br2N6ClO3 by Materials Project

Co(NH3)6ClO3(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrobromic acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbB10H9 by Materials Project

Rb(BH)7HB2BH crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, eight HB2 clusters, and four Rb(BH)7 clusters. In each HB2 cluster, there are two inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.32 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.32 Å. H+0.56+ is bonded in a water-like geometry to two B+0.60- atoms. In each Rb(BH)7 cluster, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight H+0.56+ atoms. There are a spread of Rb–H bond distances ranging from 2.85–3.16 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven H+0.56+ atoms. There are a spread of Rb–H bond distances ranging from 2.91–3.20 Å. There are fourteen inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.19 Å. In the second B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the third B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fifth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the sixth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the seventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the eighth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the ninth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the tenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the eleventh B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the twelfth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the thirteenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.20 Å. In the fourteenth B+0.60- site, B+0.60- is bonded in a distorted single-bond geometry to one H+0.56+ atom. The B–H bond length is 1.19 Å. There are fourteen inequivalent H+0.56+ sites. In the first H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the second H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the third H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to two Rb1+ and one B+0.60- atom. In the fourth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the fifth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the sixth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the seventh H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the eighth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the ninth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the tenth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom. In the eleventh H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the twelfth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the thirteenth H+0.56+ site, H+0.56+ is bonded in a distorted single-bond geometry to one Rb1+ and one B+0.60- atom. In the fourteenth H+0.56+ site, H+0.56+ is bonded in a single-bond geometry to one Rb1+ and one B+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(I5N3)2 by Materials Project

NiN2(IN2)2(I)8 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonia molecules; two nickel molecules; four IN2 clusters; and two I ribbons oriented in the (0, 1, 0) direction. In each IN2 cluster, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one I1- atom. The N–I bond length is 1.97 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one I1- atom. The N–I bond length is 1.97 Å. I1- is bonded in an L-shaped geometry to two N1+ atoms. In each I ribbon, there are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) I–I bond lengths. In the second I1- site, I1- is bonded in a water-like geometry to two I1- atoms. The I–I bond length is 2.94 Å. In the third I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.95 Å. In the fourth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U11O5 by Materials Project

U11O5 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one U11O5 ribbon oriented in the (1, 0, 0) direction. there are eleven inequivalent U sites. In the first U site, U is bonded in a single-bond geometry to one O atom. The U–O bond length is 2.20 Å. In the second U site, U is bonded in an L-shaped geometry to two equivalent O atoms. Both U–O bond lengths are 2.24 Å. In the third U site, U is bonded in a linear geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) U–O bond lengths. In the fourth U site, U is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.28 Å) and one longer (2.33 Å) U–O bond lengths. In the fifth U site, U is bonded in a single-bond geometry to one O atom. The U–O bond length is 2.17 Å. In the sixth U site, U is bonded in a single-bond geometry to one O atom. The U–O bond length is 2.18 Å. In the seventh U site, U is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.28 Å) and one longer (2.30 Å) U–O bond lengths. In the eighth U site, U is bonded in a distorted linear geometry to two O atoms. There are one shorter (2.37 Å) and one longer (2.44 Å) U–O bond lengths. In the ninth U site, U is bonded in a 3-coordinate geometry to three O atoms. There are a spread of U–O bond distances ranging from 2.26–2.42 Å. In the tenth U site, U is bonded in a linear geometry to two O atoms. There are one shorter (2.17 Å) and one longer (2.18 Å) U–O bond lengths. In the eleventh U site, U is bonded in an L-shaped geometry to two equivalent O atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) U–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to four U atoms to form distorted corner-sharing OU4 tetrahedra. In the second O site, O is bonded to four U atoms to form corner-sharing OU4 trigonal pyramids. In the third O site, O is bonded in a rectangular see-saw-like geometry to four U atoms. In the fourth O site, O is bonded to four U atoms to form corner-sharing OU4 trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P4S3 by Materials Project

P4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight tetraphosphorus trisulfide molecules. there are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the third P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.12 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4S3 by Materials Project

As4S3 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraarsenic trisulfide molecules. there are three inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.24 Å. In the second As+1.50+ site, As+1.50+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.23 Å. In the third As+1.50+ site, As+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All As–S bond lengths are 2.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Debye-Waller factor of disordered solids: The case for amorphous silicon

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (α-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in α-Si networks. It has been observed that the MSDs associated with tetrahedrally bonded Si atoms are considerably lower than their dangling-bond counterparts—originating from isolated and vacancy-induced clustered defects—and those on the surface of microvoids, leading to an asymmetric non-Gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in α-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of α-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of α-Si at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Ab initio studies of the impact of the Debye-Waller factor on the structural and dynamical properties of amorphous semiconductors: The case of a-Si

This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon (a-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory (DFT). The effects of temperature and structural disorder on the intensity of the diffraction maxima and the vibrational mean-square displacement (MSD) of Si atoms are studied in the harmonic approximation, with particular emphasis on the bond-length disorder, the presence of coordination defects, and microvoids in a-Si networks. It has been observed that the MSDs associated with tetrahedrally-bonded Si atoms are considerably lower than their dangling-bond counterparts – originating from isolated and vacancy-induced clustered defects – and those on the surface of microvoids, leading to an asymmetric non-gaussian tail in the distribution of atomic displacements. An examination of the effect of anharmonicity on the MSD at high temperatures using direct ab initio molecular-dynamics simulations (without the harmonic approximation) suggests that the vibrational motion in a-Si is practically unaffected by anharmonic effects at temperatures below 400 K, as far as the present DFT calculations are concerned. The Debye temperature of a-Si is found to be in the range of 488–541 K from specific-heat and MSD calculations using first-principles lattice-dynamical calculations in the harmonic approximation, which matches closely with the experimental value of 487–528 K obtained from specific-heat measurements of a-Si at low temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Cl7 by Materials Project

Ga3Cl7 is beta Np structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Ga3Cl7 clusters. there are three inequivalent Ga+2.33+ sites. In the first Ga+2.33+ site, Ga+2.33+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Ga–Cl bond length is 3.02 Å. In the second Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.33 Å. In the third Ga+2.33+ site, Ga+2.33+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.35 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Ga+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgClO4 by Materials Project

HgOClO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ClO3 clusters and two HgO ribbons oriented in the (0, 1, 0) direction. In each ClO3 cluster, there are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In each HgO ribbon, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.02 Å. O is bonded in a bent 120 degrees geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6AlC by Materials Project

Mg6AlC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6AlC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.48 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.54 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Al atoms. Both Mg–Al bond lengths are 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Al and two equivalent C atoms. Both Mg–Al bond lengths are 2.92 Å. Both Mg–C bond lengths are 2.26 Å. Al is bonded in a 4-coordinate geometry to four Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4IrC5ClO5F22 by Materials Project

IrCl(CO)5(Sb2F11)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of ten formaldehyde molecules, two IrCl clusters, and four Sb2F11 clusters. In each IrCl cluster, Ir5+ is bonded in a single-bond geometry to one Cl1- atom. The Ir–Cl bond length is 2.37 Å. Cl1- is bonded in a distorted single-bond geometry to one Ir5+ atom. In each Sb2F11 cluster, there are two inequivalent Sb2+ sites. In the first Sb2+ site, Sb2+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. In the second Sb2+ site, Sb2+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb2+ atoms. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2HPtC5N5O by Materials Project

PtTl2C5N5HO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PtTl2C5N5HO sheet oriented in the (1, 0, 0) direction. Pt2+ is bonded in a distorted single-bond geometry to one O2- atom. The Pt–O bond length is 2.09 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 2.90–3.40 Å. The Tl–O bond length is 2.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Tl–N bond distances ranging from 3.05–3.16 Å. The Tl–O bond length is 2.78 Å. There are five inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+2.40+ site, C+2.40+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the fifth C+2.40+ site, C+2.40+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one Tl1+ and one C+2.40+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two Tl1+ and one C+2.40+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+2.40+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C+2.40+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to one Pt2+, two Tl1+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgC4NCl3 by Materials Project

HgCl2C4NCl crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four C4NCl clusters and two HgCl2 ribbons oriented in the (1, 0, 0) direction. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.27 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–Cl bond length is 1.61 Å. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In two of the C4NCl clusters, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.29 Å. The C–N bond length is 1.26 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Cl1- atom. The C–C bond length is 1.26 Å. The C–Cl bond length is 1.60 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a linear geometry to two C1+ atoms. Cl1- is bonded in a single-bond geometry to one C1+ atom. In each HgCl2 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.35 Å) and one longer (3.16 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.30–3.14 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeSe by Materials Project

TeSe crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one TeSe cluster. there are three inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.67 Å. In the second Te site, Te is bonded in a distorted single-bond geometry to one Se atom. The Te–Se bond length is 2.65 Å. In the third Te site, Te is bonded in a water-like geometry to two Se atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) Te–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom. The Se–Se bond length is 2.45 Å. In the second Se site, Se is bonded in a water-like geometry to two Te atoms. In the third Se site, Se is bonded in a distorted water-like geometry to one Te and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuC by Materials Project

Mg6CuC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6CuC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.30 Å. In the second Mg site, Mg is bonded in an L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.63 Å. In the third Mg site, Mg is bonded in an L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.57 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cu and two equivalent C atoms. Both Mg–Cu bond lengths are 2.69 Å. Both Mg–C bond lengths are 2.36 Å. Cu is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. C is bonded in a 8-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗