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DOE OSTI2020

Materials Data on Sc44Ir7 by Materials Project

Sc44Ir7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to six Sc and three equivalent Ir atoms. There are three shorter (3.13 Å) and three longer (3.24 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.95 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to four Sc and two Ir atoms. There are two shorter (3.13 Å) and two longer (3.15 Å) Sc–Sc bond lengths. There are one shorter (2.69 Å) and one longer (3.13 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ir atoms. All Sc–Sc bond lengths are 3.05 Å. All Sc–Ir bond lengths are 2.71 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to six Sc and three equivalent Ir atoms. There are three shorter (2.93 Å) and three longer (3.35 Å) Sc–Sc bond lengths. All Sc–Ir bond lengths are 2.97 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are a spread of Sc–Sc bond distances ranging from 3.26–3.66 Å. Both Sc–Ir bond lengths are 3.42 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form ScSc12 cuboctahedra that share edges with three equivalent IrSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are six shorter (3.22 Å) and three longer (3.51 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Sc and two Ir atoms. There are two shorter (3.07 Å) and one longer (3.18 Å) Sc–Sc bond lengths. There are one shorter (2.82 Å) and one longer (3.12 Å) Sc–Ir bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ir atoms. There are four shorter (3.41 Å) and two longer (3.45 Å) Sc–Sc bond lengths. Both Sc–Ir bond lengths are 3.29 Å. In the ninth Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ir atom. The Sc–Ir bond length is 2.80 Å. In the tenth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.91 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to ten Sc and two Ir atoms. There are one shorter (3.01 Å) and one longer (3.14 Å) Sc–Ir bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded to twelve Sc atoms to form a mixture of corner and face-sharing IrSc12 cuboctahedra. In the second Ir site, Ir is bonded to twelve Sc atoms to form IrSc12 cuboctahedra that share corners with six IrSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the third Ir site, Ir is bonded in a 12-coordinate geometry to twelve Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb2WC8Se2(O2F3)4 by Materials Project

WFeC3Sb2Se2(OF4)3(CO)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of twenty formaldehyde molecules and one WFeC3Sb2Se2(OF4)3 sheet oriented in the (0, 0, 1) direction. In the WFeC3Sb2Se2(OF4)3 sheet, W3+ is bonded in a 1-coordinate geometry to two Se2- atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) W–Se bond lengths. Fe3+ is bonded in a distorted square pyramidal geometry to three C4+ and two Se2- atoms. All Fe–C bond lengths are 1.83 Å. There are one shorter (2.38 Å) and one longer (2.40 Å) Fe–Se bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3- site, Sb3- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one W3+, one Fe3+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.35 Å. There are one shorter (2.96 Å) and one longer (3.11 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one W3+, one Fe3+, one Se2-, and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.90–3.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3- and one Se2- atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3- and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMgPH12O11 by Materials Project

NaMgPH12O11 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.39 Å) and two longer (2.74 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share edges with two equivalent NaO6 octahedra. There are two shorter (2.06 Å) and four longer (2.15 Å) Mg–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.56 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Na, one Mg, and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms. In the fourth O site, O is bonded to one P and three H atoms to form distorted corner-sharing OPH3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2InCuTe4 by Materials Project

Mn2CuInTe4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mn2+ is bonded to six Te2- atoms to form MnTe6 octahedra that share corners with six equivalent MnTe6 octahedra, edges with four equivalent MnTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with four equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are two shorter (2.92 Å) and four longer (2.93 Å) Mn–Te bond lengths. Cu1+ is bonded to six Te2- atoms to form CuTe6 octahedra that share corners with two equivalent InTe6 octahedra, corners with four equivalent CuTe6 octahedra, edges with four equivalent InTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.74 Å) and four longer (2.93 Å) Cu–Te bond lengths. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with two equivalent CuTe6 octahedra, corners with four equivalent InTe6 octahedra, edges with four equivalent CuTe6 octahedra, and edges with eight equivalent MnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.93 Å) and two longer (3.10 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form a mixture of corner and edge-sharing TeMn2In2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Te2- site, Te2- is bonded to four equivalent Mn2+, one Cu1+, and one In3+ atom to form TeMn4InCu octahedra that share corners with six equivalent TeMn4InCu octahedra and edges with twelve TeMn2In2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third Te2- site, Te2- is bonded to two equivalent Mn2+, two equivalent Cu1+, and two equivalent In3+ atoms to form TeMn2In2Cu2 octahedra that share corners with six TeMn2In2Cu2 octahedra and edges with twelve TeMn4InCu octahedra. The corner-sharing octahedral tilt angles are 0°. Both Te–Cu bond lengths are 2.93 Å. Both Te–In bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPH5C2SN3O4 by Materials Project

NaC2PN3H5SO4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one NaC2PN3H5SO4 ribbon oriented in the (0, 1, 0) direction. Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one PSN2O tetrahedra. There are a spread of Na–O bond distances ranging from 2.44–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.25 Å. P5+ is bonded to two N3-, one S2-, and one O2- atom to form distorted PSN2O tetrahedra that share a cornercorner with one NaO4 trigonal pyramid. There is one shorter (1.71 Å) and one longer (1.72 Å) P–N bond length. The P–S bond length is 1.95 Å. The P–O bond length is 1.53 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+, one P5+, and one H1+ atom. The N–H bond length is 1.04 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17Al11In by Materials Project

Mg17InAl11 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eleven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.09–3.11 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to four Mg, one In, and eleven Al atoms. There are one shorter (3.14 Å) and two longer (3.19 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.32 Å. There are a spread of Mg–Al bond distances ranging from 3.20–3.30 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are one shorter (3.03 Å) and two longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one In, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.24 Å. The Mg–In bond length is 2.95 Å. There are two shorter (2.98 Å) and two longer (3.16 Å) Mg–Al bond lengths. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.20 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to seven Mg, one In, and four Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.24 Å. The Mg–In bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.29 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.23 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, one In, and four Al atoms. There are two shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.04 Å. There are a spread of Mg–Al bond distances ranging from 2.92–3.17 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one In, and five Al atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Mg–Mg bond lengths. The Mg–In bond length is 3.18 Å. There are a spread of Mg–Al bond distances ranging from 3.11–3.19 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.16 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.22 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.92–3.22 Å. In is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.83 Å) and two longer (2.90 Å) In–Al bond lengths. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one In, and two equivalent Al atoms. Both Al–Al bond lengths are 2.74 Å. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.79 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 11-coordinate geometry to eight Mg, one In, and two Al atoms. There are one shorter (2.70 Å) and one longer (2.81 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.78 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Ru7 by Materials Project

Pr23Ru7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to four Ru and one Cd atom. There are two shorter (2.92 Å) and two longer (3.64 Å) Pr–Ru bond lengths. The Pr–Cd bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Pr–Ru bond lengths are 2.98 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three Ru and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Pr–Ru bond lengths. There are two shorter (3.59 Å) and one longer (3.64 Å) Pr–Cd bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ru and three equivalent Cd atoms. All Pr–Ru bond lengths are 2.90 Å. All Pr–Cd bond lengths are 3.59 Å. In the fifth Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ru and two Cd atoms. Both Pr–Ru bond lengths are 2.84 Å. There are one shorter (3.67 Å) and one longer (3.69 Å) Pr–Cd bond lengths. In the sixth Pr site, Pr is bonded in a bent 150 degrees geometry to two Ru and two equivalent Cd atoms. There are one shorter (2.78 Å) and one longer (2.83 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the seventh Pr site, Pr is bonded in a 3-coordinate geometry to two equivalent Ru and one Cd atom. Both Pr–Ru bond lengths are 3.58 Å. The Pr–Cd bond length is 3.39 Å. In the eighth Pr site, Pr is bonded in a 3-coordinate geometry to three Ru atoms. There are two shorter (2.93 Å) and one longer (3.01 Å) Pr–Ru bond lengths. In the ninth Pr site, Pr is bonded in a 4-coordinate geometry to two Ru and two equivalent Cd atoms. There are one shorter (3.40 Å) and one longer (3.61 Å) Pr–Ru bond lengths. Both Pr–Cd bond lengths are 3.44 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Ru site, Ru is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Ru site, Ru is bonded in a 6-coordinate geometry to eight Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. There are one shorter (3.13 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form face-sharing CdPr9Cd3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAlSi4N5O3 by Materials Project

BaAlSi4O3N5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to five N3- and four equivalent O2- atoms. There are a spread of Ba–N bond distances ranging from 3.04–3.34 Å. There are two shorter (2.87 Å) and two longer (2.89 Å) Ba–O bond lengths. Al3+ is bonded to one N3- and three O2- atoms to form AlNO3 tetrahedra that share corners with four SiN4 tetrahedra. The Al–N bond length is 1.78 Å. There is one shorter (1.76 Å) and two longer (1.81 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.65–1.80 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is one shorter (1.73 Å) and two longer (1.74 Å) Si–N bond length. The Si–O bond length is 1.66 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one AlNO3 tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.75 Å) and one longer (1.76 Å) Si–N bond length. The Si–O bond length is 1.62 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Ba2+ and three Si4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3As(H3C)9 by Materials Project

Si3As(CH3)9 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tris(trimethylsilyl)arsine molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.40 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. All Si–C bond lengths are 1.89 Å. The Si–As bond length is 2.41 Å. In the third Si4+ site, Si4+ is bonded to three C4- and one As3- atom to form corner-sharing SiAsC3 tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–As bond length is 2.41 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the ninth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. As3- is bonded in a trigonal non-coplanar geometry to three Si4+ atoms. There are twenty-seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12IrAu3 by Materials Project

Nb12IrAu3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Au atoms. The Nb–Nb bond length is 2.64 Å. All Nb–Au bond lengths are 2.93 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Au atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are two shorter (2.93 Å) and two longer (2.94 Å) Nb–Au bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ir, and two equivalent Au atoms. There are one shorter (2.56 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Ir bond lengths are 2.92 Å. Both Nb–Au bond lengths are 2.93 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one Ir, and three Au atoms. There are one shorter (2.58 Å) and one longer (2.66 Å) Nb–Nb bond lengths. The Nb–Ir bond length is 2.90 Å. There are two shorter (2.93 Å) and one longer (2.95 Å) Nb–Au bond lengths. Ir is bonded to twelve Nb atoms to form IrNb12 cuboctahedra that share edges with two equivalent AuNb12 cuboctahedra, edges with four equivalent IrNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra. There are two inequivalent Au sites. In the first Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra, faces with four equivalent IrNb12 cuboctahedra, and faces with four equivalent AuNb12 cuboctahedra. In the second Au site, Au is bonded to twelve Nb atoms to form AuNb12 cuboctahedra that share edges with two equivalent IrNb12 cuboctahedra, edges with four equivalent AuNb12 cuboctahedra, and faces with eight equivalent AuNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12C3SeS3(N3O2)2 by Materials Project

ZnC3H12SeS3(N3O2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ZnC3H12SeS3(N3O2)2 clusters. Zn2+ is bonded to three S2- and one O2- atom to form ZnS3O tetrahedra that share a cornercorner with one SeO4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.35 Å) Zn–S bond lengths. The Zn–O bond length is 2.03 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one ZnS3O tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CuSi by Materials Project

Mg6CuSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Cu atoms to form distorted MgMg10Cu2 cuboctahedra that share corners with four equivalent CuMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, faces with six equivalent SiMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.04 Å. Both Mg–Cu bond lengths are 3.01 Å. In the fourth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg10Cu2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.13 Å. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with three equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one SiMg10 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are one shorter (3.00 Å) and one longer (3.06 Å) Mg–Mg bond lengths. Both Mg–Cu bond lengths are 2.97 Å. There are one shorter (2.94 Å) and one longer (3.12 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Si atoms to form distorted MgMg10Si2 cuboctahedra that share corners with four equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with sixteen MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, faces with six equivalent CuMg10 cuboctahedra, and faces with twelve MgMg8Cu2Si2 cuboctahedra. Both Mg–Si bond lengths are 3.01 Å. In the seventh Mg site, Mg is bonded to eight Mg, two equivalent Cu, and two equivalent Si atoms to form distorted MgMg8Cu2Si2 cuboctahedra that share corners with two equivalent CuMg10 cuboctahedra, corners with two equivalent SiMg10 cuboctahedra, corners with fourteen MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with three equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, a faceface with one CuMg10 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with sixteen MgMg8Cu2Si2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.96–3.10 Å. There are one shorter (3.01 Å) and one longer (3.05 Å) Mg–Cu bond lengths. Both Mg–Si bond lengths are 3.01 Å. Cu is bonded to ten Mg atoms to form distorted CuMg10 cuboctahedra that share corners with six equivalent CuMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent CuMg10 cuboctahedra, edges with four equivalent SiMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent SiMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra. Si is bonded to ten Mg atoms to form distorted SiMg10 cuboctahedra that share corners with six equivalent SiMg10 cuboctahedra, corners with twelve MgMg8Cu2Si2 cuboctahedra, edges with two equivalent SiMg10 cuboctahedra, edges with four equivalent CuMg10 cuboctahedra, edges with twelve MgMg8Cu2Si2 cuboctahedra, faces with two equivalent CuMg10 cuboctahedra, and faces with fourteen MgMg8Cu2Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Ga3Ge by Materials Project

Nb12Ga3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Ga atoms. The Nb–Nb bond length is 2.58 Å. There are two shorter (2.90 Å) and two longer (2.91 Å) Nb–Ga bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Ga atoms. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Nb–Nb bond lengths. Both Nb–Ga bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.90 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, three Ga, and one Ge atom. There are one shorter (2.59 Å) and one longer (2.60 Å) Nb–Nb bond lengths. All Nb–Ga bond lengths are 2.90 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with six equivalent GaNb12 cuboctahedra, faces with four equivalent GaNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Ga site, Ga is bonded to twelve Nb atoms to form GaNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent GaNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent GaNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent GaNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12Al3Ge by Materials Project

Nb12Al3Ge crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and eight longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.91 Å. Both Nb–Ge bond lengths are 2.91 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are one shorter (2.60 Å) and eight longer (3.19 Å) Nb–Nb bond lengths. All Nb–Al bond lengths are 2.91 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb and four Al atoms. There are a spread of Nb–Nb bond distances ranging from 2.59–3.18 Å. All Nb–Al bond lengths are 2.91 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Ge atoms. There are two shorter (2.60 Å) and four longer (3.18 Å) Nb–Nb bond lengths. Both Nb–Al bond lengths are 2.90 Å. Both Nb–Ge bond lengths are 2.91 Å. In the fifth Nb site, Nb is bonded in a 3-coordinate geometry to ten Nb, three Al, and one Ge atom. Both Nb–Nb bond lengths are 2.60 Å. All Nb–Al bond lengths are 2.91 Å. The Nb–Ge bond length is 2.90 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra, faces with four equivalent AlNb12 cuboctahedra, and faces with four equivalent GeNb12 cuboctahedra. In the second Al site, Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with two equivalent GeNb12 cuboctahedra, edges with four equivalent AlNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra. Ge is bonded to twelve Nb atoms to form GeNb12 cuboctahedra that share edges with two equivalent AlNb12 cuboctahedra, edges with four equivalent GeNb12 cuboctahedra, and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb12InSn3 by Materials Project

Nb12InSn3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 2.99 Å. Both Nb–Sn bond lengths are 2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.74 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one In, and three Sn atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are two shorter (2.97 Å) and one longer (2.98 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. Both Nb–Sn bond lengths are 2.96 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Nb–Nb bond lengths. There are two shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent SnNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H14RhC6NClO4 by Materials Project

RhC4NH8O4Cl(CH3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight methane molecules and two RhC4NH8O4Cl clusters. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are two shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. The Rh–Cl bond length is 2.61 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the third C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. N3- is bonded in a tetrahedral geometry to two C1- and two H1+ atoms. Both N–H bond lengths are 1.05 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. Cl1- is bonded in a 2-coordinate geometry to one Rh4+ and one H1+ atom. In one of the RhC4NH8O4Cl clusters, Rh4+ is bonded in a distorted square pyramidal geometry to four O2- and one Cl1- atom. There are a spread of Rh–O bond distances ranging from 2.06–2.08 Å. The Rh–Cl bond length is 2.65 Å. There are four inequivalent C1- sites. In the first C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C1- site, C1- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the fourth C1- site, C1- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. N3- is bonded in a distorted tetrahedral geometry to two C1- and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.05 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Rh4+ and one C1- atom. Cl1- is bonded in a distorted L-shaped geometry to one Rh4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2FeH4C5(N2O)3 by Materials Project

Na2FeC5H4(N2O)3 crystallizes in the orthorhombic Pnnm space group. The structure is one-dimensional and consists of two Na2FeC5H4(N2O)3 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.51 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.56 Å. In the second Na1+ site, Na1+ is bonded to four N3- and two equivalent O2- atoms to form edge-sharing NaN4O2 octahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Na–N bond lengths. Both Na–O bond lengths are 2.51 Å. Fe2+ is bonded in a distorted single-bond geometry to three C+3.20+ and one N3- atom. There is one shorter (1.92 Å) and two longer (1.93 Å) Fe–C bond length. The Fe–N bond length is 1.66 Å. There are three inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a distorted linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.20+ site, C+3.20+ is bonded in a distorted single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.20+ site, C+3.20+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Na1+ and one C+3.20+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Fe2+ and one O2- atom. The N–O bond length is 1.15 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C+3.20+ atom. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to two Na1+ and one C+3.20+ atom. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNi3Ge2 by Materials Project

TmNi3Ge2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.05–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.05 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.08–3.30 Å. There are a spread of Tm–Ge bond distances ranging from 2.89–3.02 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to nine Ni and six equivalent Ge atoms. There are six shorter (3.07 Å) and three longer (3.26 Å) Tm–Ni bond lengths. All Tm–Ge bond lengths are 2.97 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 2.99–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.93–3.00 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six Ge atoms. There are six shorter (3.18 Å) and six longer (3.22 Å) Tm–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Tm–Ge bond lengths. In the sixth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.07–3.40 Å. All Tm–Ge bond lengths are 2.97 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.60 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are one shorter (2.59 Å) and four longer (2.75 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Tm, three Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.81 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, three Ni, and four Ge atoms. There are one shorter (2.55 Å) and two longer (2.77 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are one shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.49 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.70 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the eighth Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five Tm, one Ni, and four Ge atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.55 Å. There are two shorter (2.39 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms.

36 MATERIALS SCIENCE↗