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DOE OSTI2020

Materials Data on KZrH2OF5 by Materials Project

KZrH2OF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.92 Å. There are a spread of K–F bond distances ranging from 2.68–2.87 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.38 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.34 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.35 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.04–2.33 Å. There are four 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 1.00 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+, one Zr4+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one K1+ and two Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Zr4+, and one H1+ atom. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Zr4+ atoms. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsC2S2(OF3)3 by Materials Project

(CF2)2AsSOF5SO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight difluoromethane molecules, four sulfur dioxide molecules, and four AsSOF5 clusters. In each AsSOF5 cluster, As5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The As–O bond length is 2.02 Å. There are a spread of As–F bond distances ranging from 1.74–1.77 Å. S1+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one S1+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(Ti3Se4)4 by Materials Project

K(Ti3Se4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. All K–Se bond lengths are 3.41 Å. There are six inequivalent Ti+2.58+ sites. In the first Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.57–2.67 Å. In the second Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.68 Å. In the third Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fourth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. In the fifth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.66 Å. In the sixth Ti+2.58+ site, Ti+2.58+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Ti+2.58+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ti+2.58+ atoms. In the seventh Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Ti+2.58+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn(SO4)2 by Materials Project

Na2Zn(SO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. All Na–O bond lengths are 2.39 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.79 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.88 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.96 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.87 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with five SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three ZnO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Zn2+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3YbB2(PO7)2 by Materials Project

K3YbB2(PO7)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in an octahedral geometry to six equivalent O atoms. All K–O bond lengths are 2.79 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.86–3.11 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. All Yb–O bond lengths are 2.28 Å. There are two inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. In the second B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.37 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is three shorter (1.54 Å) and one longer (1.59 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two K and one B atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Yb, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent K, one Yb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr23C6 by Materials Project

Cr23C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.53 Å. In the second Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.40 Å. In the third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.09 Å. In the fourth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.12 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2H6(SO5)3 by Materials Project

Fe2H6(SO5)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe23B6 by Materials Project

Fe23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a cuboctahedral geometry to twelve equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. In the second Fe site, Fe is bonded in a distorted tetrahedral geometry to four equivalent Fe atoms. All Fe–Fe bond lengths are 2.41 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two equivalent B atoms. Both Fe–B bond lengths are 2.13 Å. In the fourth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe and three equivalent B atoms. All Fe–B bond lengths are 2.10 Å. B is bonded in a 8-coordinate geometry to eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH9(CO)3 by Materials Project

B(OCH3)3 crystallizes in the hexagonal P6_3/m space group. The structure is zero-dimensional and consists of two trimethyl borate molecules. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. C2- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. O2- is bonded in a bent 120 degrees geometry to one B3+ and one C2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTiAlO4 by Materials Project

CsAlTiO4 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Cs–O bond lengths are 3.29 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share a cornercorner with one TiO4 tetrahedra and corners with three equivalent AlO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.81–1.83 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three equivalent TiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ti4+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one Al3+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu4OF6 by Materials Project

Cu4OF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.62 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.97 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.73 Å. In the third Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.09 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.95 Å. There are a spread of Cu–F bond distances ranging from 1.93–2.63 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–F bond distances ranging from 1.88–2.63 Å. In the sixth Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form distorted corner-sharing CuOF4 square pyramids. The Cu–O bond length is 1.98 Å. There are a spread of Cu–F bond distances ranging from 1.89–2.24 Å. In the seventh Cu2+ site, Cu2+ is bonded to one O2- and four F1- atoms to form corner-sharing CuOF4 trigonal bipyramids. The Cu–O bond length is 1.92 Å. There are a spread of Cu–F bond distances ranging from 1.90–2.08 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Cu–O bond length is 1.94 Å. There are a spread of Cu–F bond distances ranging from 1.94–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cu2+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the sixth F1- site, F1- is bonded in a distorted L-shaped geometry to three Cu2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to four Cu2+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the tenth F1- site, F1- is bonded in a bent 120 degrees geometry to two Cu2+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Cu2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH4IO7 by Materials Project

NaH4O7I crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na is bonded to seven O atoms to form distorted NaO7 pentagonal bipyramids that share edges with three equivalent IO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fourth H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.58 Å) H–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one H atom. In the second O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.98 Å. In the third O site, O is bonded in a distorted water-like geometry to one Na and one I atom. The O–I bond length is 1.85 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one H, and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.94 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one I atom. The O–I bond length is 1.95 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with three equivalent NaO7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn10C3N by Materials Project

(Mn2C)2Mn6CN is H-Phase-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two Mn2C sheets oriented in the (0, 0, 1) direction and one Mn6CN sheet oriented in the (0, 0, 1) direction. In each Mn2C sheet, there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. In the second Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. C is bonded to six Mn atoms to form edge-sharing CMn6 octahedra. In the Mn6CN sheet, there are six inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with three equivalent CMn6 octahedra, edges with twelve MnMn12 cuboctahedra, edges with three equivalent CMn6 octahedra, and faces with twelve MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–Mn bond distances ranging from 2.70–2.81 Å. In the second Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent C atoms. All Mn–C bond lengths are 1.96 Å. In the third Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent Mn and three equivalent N atoms. All Mn–Mn bond lengths are 2.69 Å. All Mn–N bond lengths are 1.98 Å. In the fourth Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent Mn and three equivalent C atoms. All Mn–C bond lengths are 1.97 Å. In the fifth Mn site, Mn is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Mn–N bond lengths are 1.96 Å. In the sixth Mn site, Mn is bonded to twelve Mn atoms to form MnMn12 cuboctahedra that share corners with six equivalent MnMn12 cuboctahedra, corners with three equivalent NMn6 octahedra, edges with twelve MnMn12 cuboctahedra, edges with three equivalent NMn6 octahedra, and faces with twelve MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Mn–Mn bond lengths are 2.81 Å. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with three equivalent MnMn12 cuboctahedra, edges with three equivalent MnMn12 cuboctahedra, and edges with six equivalent CMn6 octahedra. N is bonded to six Mn atoms to form NMn6 octahedra that share corners with three equivalent MnMn12 cuboctahedra, edges with three equivalent MnMn12 cuboctahedra, and edges with six equivalent NMn6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7Si5Ni2 by Materials Project

Pr7Ni2Si5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.46 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.09 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.15 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.15 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.19 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.32 Å. In the fifth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.98 Å. There are three shorter (3.15 Å) and two longer (3.16 Å) Pr–Si bond lengths. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.42 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.53 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr22MoC6 by Materials Project

MoCr22C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Mo–Cr bond lengths are 2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.42 Å. In the second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.10 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Mo and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr22WC6 by Materials Project

WCr22C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All W–Cr bond lengths are 2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.41 Å. In the second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.10 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Cr–C bond lengths are 2.14 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiBH3CNCl3 by Materials Project

BSiCNH3Cl3 crystallizes in the trigonal R3c space group. The structure is zero-dimensional and consists of six ac1nrspg molecules. B3+ is bonded in a trigonal planar geometry to one C4- and two equivalent N3- atoms. The B–C bond length is 1.59 Å. Both B–N bond lengths are 1.44 Å. Si4+ is bonded in a tetrahedral geometry to one C4- and three Cl1- atoms. The Si–C bond length is 1.85 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Si–Cl bond lengths. C4- is bonded in a tetrahedral geometry to one B3+, one Si4+, and two H1+ atoms. Both C–H bond lengths are 1.10 Å. N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one H1+ atom. The N–H bond length is 1.02 Å. There are three 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 C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlB5H16(NO7)2 by Materials Project

Al(BO2)5(NH4)2(H2O)4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of eight ammonium molecules, sixteen water molecules, and one Al(BO2)5 framework. In the Al(BO2)5 framework, Al3+ is bonded in a tetrahedral geometry to four O2- atoms. All Al–O bond lengths are 1.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one B3+ atom.

36 MATERIALS SCIENCE↗