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DOE OSTI2020

Materials Data on Sb2XeClF11 by Materials Project

XeSb2ClF11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight XeSb2ClF11 clusters. Xe is bonded in a linear geometry to one Cl and one F atom. The Xe–Cl bond length is 2.36 Å. The Xe–F bond length is 2.67 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. Cl is bonded in a single-bond geometry to one Xe atom. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na17(ZnSn2)4 by Materials Project

K7Na17(ZnSn2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 4.11 Å. The K–Zn bond length is 3.40 Å. There are a spread of K–Sn bond distances ranging from 3.65–4.01 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 3.73 Å. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.66–4.01 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.42 Å. There are a spread of K–Sn bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and three Sn atoms. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.67–4.08 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–3.87 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. There are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.07 Å. There are one shorter (3.34 Å) and one longer (3.43 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.06 Å. There are one shorter (3.28 Å) and one longer (3.42 Å) Na–Sn bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.08 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.90 Å. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.27–3.73 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.22 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.20 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.54 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.67 Å. The Na–Zn bond length is 3.23 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.49 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.21 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.84 Å. The Na–Zn bond length is 3.11 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.41 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.12 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.42 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to one Na and three Sn atoms. The Na–Na bond length is 3.60 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.39 Å. In the fourteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.34–3.44 Å. In the fifteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.43 Å. In the seventeenth Na site, Na is bonded in a 12-coordinate geometry to two K, six Na, and four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.58–3.86 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the third Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three K, six Na, and one Zn atom. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to two K, six Na, and one Zn atom. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH8(NO2)2 by Materials Project

(NH4)2MoO4 is Iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four ammonium molecules and four MoNH4O4 clusters. In each MoNH4O4 cluster, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.80 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIBr2O by Materials Project

KOIBr2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.78 Å. In the second K site, K is bonded in a 2-coordinate geometry to two equivalent O and three Br atoms. Both K–O bond lengths are 2.82 Å. There are a spread of K–Br bond distances ranging from 3.57–3.79 Å. In the third K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.38–3.49 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to two equivalent O and five Br atoms. Both K–O bond lengths are 2.62 Å. There are a spread of K–Br bond distances ranging from 3.39–3.49 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two equivalent K and one Br atom. The O–Br bond length is 1.76 Å. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Br atoms. There are one shorter (2.57 Å) and one longer (2.59 Å) O–Br bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.72 Å. In the second I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.75 Å. In the third I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.73 Å. In the fourth I site, I is bonded in a linear geometry to two Br atoms. Both I–Br bond lengths are 2.91 Å. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a 4-coordinate geometry to two equivalent K, one O, and one I atom. In the second Br site, Br is bonded in a 1-coordinate geometry to two equivalent K, one O, and one I atom. In the third Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fourth Br site, Br is bonded in a rectangular see-saw-like geometry to three K and one I atom. In the fifth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the sixth Br site, Br is bonded in a 5-coordinate geometry to three K, one O, and one I atom. In the seventh Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom. In the eighth Br site, Br is bonded in a distorted single-bond geometry to one O and one I atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one sulfanide;zinc molecule and one ZnS sheet oriented in the (0, 0, 1) direction. In the ZnS sheet, there are eleven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.38 Å) Zn–S bond lengths. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.36 Å) and one longer (2.39 Å) Zn–S bond lengths. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.39 Å) Zn–S bond lengths. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.35 Å) Zn–S bond lengths. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form distorted corner-sharing ZnS4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Zn–S bond lengths. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eleventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(SeO4)2 by Materials Project

(Ni6Se4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Ni6Se4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.41 Å. In the Ni6Se4O15 framework, there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.11 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ni4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni4+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni4+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BH3NF3 by Materials Project

BNH3F3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight BNH3F3 clusters. B3+ is bonded in a tetrahedral geometry to one N3- and three F1- atoms. The B–N bond length is 1.59 Å. All B–F bond lengths are 1.41 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 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 N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaB2H2O5 by Materials Project

BaB2H2O5 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Ba–H bond lengths are 2.80 Å. There are a spread of Ba–O bond distances ranging from 2.78–3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to two H1+ and nine O2- atoms. Both Ba–H bond lengths are 2.89 Å. There are a spread of Ba–O bond distances ranging from 2.78–2.97 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.48–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Ba2+ and 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 Ba2+ and one O2- atom. The H–O bond length is 0.98 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ba2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co23B6 by Materials Project

Co23B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.49 Å. In the second Co site, Co is bonded in a tetrahedral geometry to four equivalent Co atoms. All Co–Co bond lengths are 2.35 Å. In the third Co site, Co is bonded in a 3-coordinate geometry to one Co and three equivalent B atoms. All Co–B bond lengths are 2.07 Å. In the fourth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li13Zn11Ge12 by Materials Project

Li13Zn11Ge12 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the second Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the third Li site, Li is bonded in a hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.58 Å. All Li–Ge bond lengths are 2.58 Å. In the fourth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Ge atoms. All Li–Ge bond lengths are 2.58 Å. In the sixth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the seventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.62 Å. All Li–Ge bond lengths are 2.60 Å. In the eighth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the ninth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. In the tenth Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.63 Å. All Li–Ge bond lengths are 2.60 Å. In the eleventh Li site, Li is bonded in a distorted hexagonal planar geometry to three equivalent Zn and three equivalent Ge atoms. All Li–Zn bond lengths are 2.64 Å. All Li–Ge bond lengths are 2.61 Å. There are eleven inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.67 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. There are one shorter (2.67 Å) and three longer (2.69 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. All Zn–Li bond lengths are 2.62 Å. All Zn–Ge bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the fifth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.71 Å) Zn–Ge bond lengths. In the sixth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with six GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are three shorter (2.69 Å) and one longer (2.70 Å) Zn–Ge bond lengths. In the seventh Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, edges with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.69 Å) and three longer (2.70 Å) Zn–Ge bond lengths. In the eighth Zn site, Zn is bonded to three equivalent Li and four Ge atoms to form distorted ZnLi3Ge4 hexagonal pyramids that share a cornercorner with one ZnLi3Ge4 hexagonal pyramid, corners with three equivalent GeLi3Zn3Ge hexagonal pyramids, and edges with six equivalent ZnLi3Ge4 hexagonal pyramids. There are one shorter (2.52 Å) and three longer (2.74 Å) Zn–Ge bond lengths. In the ninth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the tenth Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. In the eleventh Zn site, Zn is bonded in a hexagonal planar geometry to three equivalent Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.58 Å. There are ten inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. The Ge–Ge bond length is 2.54 Å. In the third Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the fifth Ge site, Ge is bonded to three equivalent Li, three equivalent Zn, and one Ge atom to form distorted GeLi3Zn3Ge hexagonal pyramids that share corners with three equivalent GeLi3Zn5 hexagonal bipyramids, corners with six ZnLi3Ge4 hexagonal pyramids, edges with three equivalent ZnLi3Ge4 hexagonal pyramids, and edges with six equivalent GeLi3Zn3Ge hexagonal pyramids. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Li, three equivalent Zn, and one Ge atom. In the seventh Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the eighth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six equivalent GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the ninth Ge site, Ge is bonded to three equivalent Li and five Zn atoms to form GeLi3Zn5 hexagonal bipyramids that share corners with six GeLi3Zn3Ge hexagonal pyramids and edges with six equivalent GeLi3Zn5 hexagonal bipyramids. In the tenth Ge site, Ge is bonded to six Li and two Zn atoms to form edge-sharing GeLi6Zn2 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6Pb3Xe11F58 by Materials Project

XeF2Pb3P6(Xe5F28)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two XeF2 clusters and one Pb3P6(Xe5F28)2 sheet oriented in the (0, 0, 1) direction. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the Pb3P6(Xe5F28)2 sheet, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.08 Å) and one longer (2.09 Å) Xe–F bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Pb–F bond distances ranging from 2.53–2.79 Å. In the second Pb site, Pb is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.52 Å) and four longer (2.57 Å) Pb–F bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.62–1.71 Å. In the second P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.68 Å. In the third P site, P is bonded in an octahedral geometry to six F atoms. There are a spread of P–F bond distances ranging from 1.63–1.68 Å. There are nineteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a distorted single-bond geometry to one Xe and one Pb atom. In the third F site, F is bonded in a linear geometry to one Xe and one Pb atom. In the fourth F site, F is bonded in a distorted bent 150 degrees geometry to one Xe and one Pb atom. In the fifth F site, F is bonded in a single-bond geometry to one P atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Pb and one P atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the eighth F site, F is bonded in a single-bond geometry to one P atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to one Xe and one Pb atom. In the tenth F site, F is bonded in a single-bond geometry to one P atom. In the eleventh F site, F is bonded in a single-bond geometry to one P atom. In the twelfth F site, F is bonded in a single-bond geometry to one P atom. In the thirteenth F site, F is bonded in a single-bond geometry to one P atom. In the fourteenth F site, F is bonded in a single-bond geometry to one P atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Pb and one P atom. In the sixteenth F site, F is bonded in a single-bond geometry to one P atom. In the seventeenth F site, F is bonded in a single-bond geometry to one P atom. In the eighteenth F site, F is bonded in a single-bond geometry to one P atom. In the nineteenth F site, F is bonded in a single-bond geometry to one Pb and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8Te7 by Materials Project

Bi4Te3(BiTe)4 is MAX Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three Bi4Te3 sheets oriented in the (0, 0, 1) direction and four BiTe sheets oriented in the (0, 0, 1) direction. In each Bi4Te3 sheet, there are four inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.74 Å. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.31 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.71 Å. In the fourth Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.11 Å) and three longer (3.30 Å) Bi–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of distorted corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the third Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form a mixture of corner and edge-sharing TeBi6 octahedra. The corner-sharing octahedral tilt angles are 5°. In each BiTe sheet, there are three inequivalent Bi+1.75+ sites. In the first Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the second Bi+1.75+ site, Bi+1.75+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing BiTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.12 Å) and three longer (3.29 Å) Bi–Te bond lengths. In the third Bi+1.75+ site, Bi+1.75+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Bi–Te bond lengths are 3.78 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Bi+1.75+ atoms. In the second Te2- site, Te2- is bonded to six Bi+1.75+ atoms to form edge-sharing TeBi6 octahedra. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Bi+1.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10SO9 by Materials Project

CuH10SO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.60 Å. There are ten 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 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 1.01 Å. 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.76 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 (1.69 Å) H–O bond length. In the seventh 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. In the eighth 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 (1.66 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH8C2S2(NO2)2 by Materials Project

MnC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnC2H8S2(NO2)2 clusters. Mn2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mn–N bond lengths are 2.15 Å. There are two shorter (2.20 Å) and two longer (2.30 Å) Mn–O bond lengths. C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.63 Å. N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. 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 0.99 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C8NO2 by Materials Project

C8H9NO2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two C8H9NO2 ribbons oriented in the (2, 0, 1) direction. there are eight inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a trigonal non-coplanar geometry to one C+0.25- and three H1+ atoms. The C–C bond length is 1.51 Å. All C–H bond lengths are 1.10 Å. In the second C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one N3- atom. Both C–C bond lengths are 1.40 Å. The C–N bond length is 1.42 Å. In the third C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to two C+0.25- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the fourth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one H1+ atom. The C–C bond length is 1.40 Å. The C–H bond length is 1.09 Å. In the fifth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to one C+0.25-, one N3-, and one O2- atom. The C–N bond length is 1.36 Å. The C–O bond length is 1.26 Å. In the sixth C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to one C+0.25- and one O2- atom. The C–O bond length is 1.37 Å. In the seventh C+0.25- site, C+0.25- is bonded in a distorted single-bond geometry to one C+0.25- and one H1+ atom. The C–C bond length is 1.39 Å. The C–H bond length is 1.09 Å. In the eighth C+0.25- site, C+0.25- is bonded in a distorted trigonal planar geometry to two C+0.25- and one H1+ atom. The C–H bond length is 1.09 Å. N3- is bonded in a trigonal planar geometry to two C+0.25- and one H1+ atom. The N–H bond length is 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. 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 (1.65 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.25- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C+0.25- and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one C+0.25- and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrH3NF4 by Materials Project

ZrNH3F4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ZrNH3F4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Zr–N bond length is 2.37 Å. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to one N3- and seven F1- atoms. The Zr–N bond length is 2.36 Å. There are a spread of Zr–F bond distances ranging from 2.01–2.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Zr4+ and three H1+ atoms. All N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Zr4+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Zr4+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Zr4+ atoms. In the eighth F1- site, F1- is bonded in a linear geometry to two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb17Mg11Ni8 by Materials Project

Mg11Tb17Ni8 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are four shorter (3.32 Å) and four longer (3.46 Å) Mg–Tb bond lengths. In the second Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are four shorter (3.32 Å) and four longer (3.50 Å) Mg–Tb bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and eight Tb atoms. The Mg–Mg bond length is 3.10 Å. There are a spread of Mg–Tb bond distances ranging from 3.32–3.50 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to eight Tb atoms. There are four shorter (3.27 Å) and four longer (3.28 Å) Mg–Tb bond lengths. In the fifth Mg site, Mg is bonded in a distorted square co-planar geometry to four equivalent Ni atoms. All Mg–Ni bond lengths are 2.95 Å. There are seven inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Mg and two equivalent Ni atoms. Both Tb–Ni bond lengths are 2.76 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.91 Å. In the fourth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.89 Å. In the fifth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.91 Å. In the sixth Tb site, Tb is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ni atoms. All Tb–Ni bond lengths are 2.89 Å. In the seventh Tb site, Tb is bonded in a square co-planar geometry to four equivalent Ni atoms. All Tb–Ni bond lengths are 2.95 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to seven Tb atoms. In the second Ni site, Ni is bonded in a 7-coordinate geometry to one Mg and six Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Ga3Co by Materials Project

Hf2CoGa3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 3.24 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.22 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to one Co and nine Ga atoms. The Hf–Co bond length is 2.85 Å. There are a spread of Hf–Ga bond distances ranging from 2.70–3.37 Å. In the third Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.84 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.03 Å. In the fourth Hf site, Hf is bonded in a 9-coordinate geometry to one Co and eight Ga atoms. The Hf–Co bond length is 2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.75–3.11 Å. In the fifth Hf site, Hf is bonded in a 7-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.70–3.43 Å. There are a spread of Hf–Ga bond distances ranging from 2.73–3.43 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are a spread of Hf–Co bond distances ranging from 2.74–3.21 Å. There are a spread of Hf–Ga bond distances ranging from 2.71–3.35 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two Hf and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.46–2.56 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Hf, one Co, and five Ga atoms. The Co–Co bond length is 2.69 Å. There are a spread of Co–Ga bond distances ranging from 2.37–2.67 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.43–2.77 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.63 Å. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.59 Å) and one longer (2.67 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, one Co, and two Ga atoms. There are one shorter (2.54 Å) and one longer (2.61 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Hf, two Co, and one Ga atom. The Ga–Ga bond length is 2.64 Å. In the fifth Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.76 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Hf, three Co, and three Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.56–2.69 Å. In the seventh Ga site, Ga is bonded to six Hf, two Co, and four Ga atoms to form face-sharing GaHf6Ga4Co2 cuboctahedra. In the eighth Ga site, Ga is bonded in a 12-coordinate geometry to six Hf, one Co, and five Ga atoms. The Ga–Ga bond length is 2.82 Å. In the ninth Ga site, Ga is bonded to six Hf, one Co, and five Ga atoms to form distorted face-sharing GaHf6Ga5Co cuboctahedra.

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