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DOE OSTI2020

Materials Data on Na3ThB24 by Materials Project

Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Th, and five B atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.65 Å) and two longer (1.77 Å) B–B bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTiFe3(BiO4)3 by Materials Project

SrTiFe3(BiO4)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.53 Å) and three longer (2.67 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are three shorter (1.89 Å) and three longer (2.14 Å) Ti–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are three shorter (1.99 Å) and three longer (2.12 Å) Fe–O bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.36 Å) and three longer (2.48 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.31 Å) and three longer (2.51 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.50 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ti4+, one Fe3+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6H17S6(NO)7 by Materials Project

P6N7H9S6O3(H2O)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight water molecules and one P6N7H9S6O3 cluster. In the P6N7H9S6O3 cluster, there are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three N3- and one S2- atom to form corner-sharing PSN3 tetrahedra. There is one shorter (1.66 Å) and two longer (1.71 Å) P–N bond length. The P–S bond length is 1.92 Å. In the second P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.91 Å. In the third P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There is one shorter (1.67 Å) and two longer (1.72 Å) P–N bond length. The P–S bond length is 1.92 Å. In the fourth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.66–1.73 Å. The P–S bond length is 1.92 Å. In the fifth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.73 Å. The P–S bond length is 1.91 Å. In the sixth P5+ site, P5+ is bonded to three N3- and one S2- atom to form distorted corner-sharing PSN3 tetrahedra. There are a spread of P–N bond distances ranging from 1.67–1.74 Å. The P–S bond length is 1.91 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.11 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.08 Å. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.13 Å. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to three P5+ atoms. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.49 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.58 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.43 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. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 six inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fourth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaRe2C5N10O13 by Materials Project

CaRe2C5N10O13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaRe2C5N10O13 ribbon oriented in the (0, -1, 1) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one ReO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.19–2.44 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. There are ten inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the second N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–O bond length is 3.05 Å. In the third N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.97 Å. In the fourth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the fifth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.33 Å. The N–O bond length is 2.88 Å. In the sixth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the seventh N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the eighth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the ninth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the tenth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one C4+, and one N+0.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Pb5 by Materials Project

Li22Pb5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. There are one shorter (2.66 Å) and three longer (2.74 Å) Li–Li bond lengths. All Li–Pb bond lengths are 2.93 Å. In the second Li site, Li is bonded in a distorted linear geometry to one Li and two Pb atoms. The Li–Li bond length is 2.82 Å. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Pb bond lengths. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Pb atoms. Both Li–Li bond lengths are 2.87 Å. There are two shorter (3.01 Å) and one longer (3.05 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three Li and three Pb atoms. All Li–Li bond lengths are 2.88 Å. There are a spread of Li–Pb bond distances ranging from 2.88–3.17 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 2.89 Å. All Li–Pb bond lengths are 2.99 Å. In the sixth Li site, Li is bonded in a 10-coordinate geometry to seven Li and three equivalent Pb atoms. The Li–Li bond length is 2.57 Å. All Li–Pb bond lengths are 3.28 Å. In the seventh Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.75 Å) and four longer (2.83 Å) Li–Li bond lengths. In the eighth Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 3.06 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Pb atoms. All Li–Li bond lengths are 2.89 Å. All Li–Pb bond lengths are 2.96 Å. In the tenth Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. In the eleventh Li site, Li is bonded in a distorted single-bond geometry to three Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are one shorter (2.90 Å) and two longer (3.22 Å) Li–Pb bond lengths. In the twelfth Li site, Li is bonded in a 4-coordinate geometry to four Li and four Pb atoms. All Li–Li bond lengths are 2.72 Å. There are one shorter (2.94 Å) and three longer (2.98 Å) Li–Pb bond lengths. In the thirteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are one shorter (2.64 Å) and three longer (2.87 Å) Li–Li bond lengths. There are one shorter (2.98 Å) and three longer (3.21 Å) Li–Pb bond lengths. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three Pb atoms. Both Li–Li bond lengths are 2.91 Å. There are two shorter (2.94 Å) and one longer (3.09 Å) Li–Pb bond lengths. In the fifteenth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All Li–Pb bond lengths are 2.90 Å. In the sixteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Pb atoms. There are a spread of Li–Pb bond distances ranging from 2.99–3.25 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Pb site, Pb is bonded in a 8-coordinate geometry to thirteen Li atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Pb site, Pb is bonded in a distorted body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6MnC by Materials Project

Mg6MnC 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 in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. There are a spread of Mg–Mg bond distances ranging from 2.84–3.17 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Mn atoms to form a mixture of distorted face and corner-sharing MgMg10Mn2 cuboctahedra. There are two shorter (3.07 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Mn bond lengths are 2.87 Å. In the fifth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to ten Mg and two equivalent C atoms. The Mg–Mg bond length is 3.17 Å. Both Mg–C bond lengths are 2.80 Å. In the sixth Mg site, Mg is bonded in a 11-coordinate geometry to eight Mg, two equivalent Mn, and one C atom. There are a spread of Mg–Mg bond distances ranging from 2.93–2.95 Å. There are one shorter (2.98 Å) and one longer (3.03 Å) Mg–Mn bond lengths. The Mg–C bond length is 2.91 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to eight Mg, two equivalent Mn, and two equivalent C atoms. Both Mg–Mg bond lengths are 2.95 Å. Both Mg–Mn bond lengths are 2.93 Å. Both Mg–C bond lengths are 2.90 Å. Mn is bonded in a 10-coordinate geometry to ten Mg atoms. C is bonded in a 2-coordinate geometry to eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMgNbO15 by Materials Project

KMgNbO15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.62–3.18 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.34 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.00 Å) and two longer (2.31 Å) Mg–O bond lengths. Nb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nb–O bond distances ranging from 2.00–2.15 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. The O–O bond length is 1.46 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Nb and one O atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.43 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one K, one Nb, and one O atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. The O–O bond length is 1.38 Å. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom. The O–O bond length is 1.37 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one K and one Mg atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, one Nb, and one O atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Nb and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MgZn5(BH4)15 by Materials Project

Li3MgZn5(BH4)15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of two Li3MgZn5(BH4)15 frameworks. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven H atoms to form distorted LiH7 pentagonal bipyramids that share a cornercorner with one BH4 tetrahedra and edges with three BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 2.08–2.27 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.95 Å) and two longer (2.01 Å) Li–H bond length. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.06–2.13 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.98 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is two shorter (1.84 Å) and four longer (1.91 Å) Zn–H bond length. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.86–1.90 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the second B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share a cornercorner with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. In the sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. In the seventh B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom. In the fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the ninth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twentieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Tl3O by Materials Project

K5Tl3O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the second K site, K is bonded in a single-bond geometry to two Tl and one O atom. Both K–Tl bond lengths are 3.62 Å. The K–O bond length is 2.54 Å. In the third K site, K is bonded in a water-like geometry to two Tl and two equivalent O atoms. Both K–Tl bond lengths are 4.03 Å. There are one shorter (2.83 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.80 Å) and two longer (3.95 Å) K–Tl bond lengths. The K–O bond length is 2.69 Å. In the fifth K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the sixth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.87 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. In the seventh K site, K is bonded in a single-bond geometry to four Tl and one O atom. There are two shorter (3.76 Å) and two longer (3.97 Å) K–Tl bond lengths. The K–O bond length is 2.66 Å. In the eighth K site, K is bonded in a single-bond geometry to four equivalent Tl and one O atom. There are two shorter (3.79 Å) and two longer (3.88 Å) K–Tl bond lengths. The K–O bond length is 2.52 Å. There are four inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.19 Å. In the second Tl site, Tl is bonded in a 8-coordinate geometry to six K and two Tl atoms. Both Tl–Tl bond lengths are 3.11 Å. In the third Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. In the fourth Tl site, Tl is bonded in a distorted body-centered cubic geometry to four K and four Tl atoms. There are two inequivalent O sites. In the first O site, O is bonded to six K atoms to form edge-sharing OK6 octahedra. In the second O site, O is bonded in an octahedral geometry to six K atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Fe8Pt2Cl2O25 by Materials Project

Ba10Fe8Pt2O25Cl2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.66 Å) and six longer (3.05 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.01 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.88 Å. All Ba–Cl bond lengths are 3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent FeO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.04 Å) and three longer (3.42 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.42 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaCl3O9 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with three equivalent FeO6 octahedra, faces with three equivalent PtO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.98–3.27 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.00 Å) Ba–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with three equivalent BaCl3O9 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.84 Å) and three longer (1.89 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.85 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra and a faceface with one PtO6 octahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form distorted OBa4FePt octahedra that share corners with eleven OBa4FePt octahedra, a cornercorner with one ClBa5 trigonal bipyramid, edges with two equivalent OBa4FePt octahedra, and faces with six OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Fe3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form ClBa5 trigonal bipyramids that share corners with six equivalent OBa4FePt octahedra and corners with six equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLiMg2AlSi3(O5F)2 by Materials Project

LiBaMg2AlSi3(O5F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with six MgO4F2 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.22 Å. There are one shorter (2.09 Å) and one longer (2.16 Å) Li–F bond lengths. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.38 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, edges with three equivalent LiO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. There are one shorter (2.03 Å) and one longer (2.04 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, edges with three equivalent LiO4F2 octahedra, and edges with three equivalent MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.12 Å. There are one shorter (2.04 Å) and one longer (2.07 Å) Mg–F bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra, corners with two MgO4F2 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Al–O bond distances ranging from 1.70–1.78 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra, corners with two MgO4F2 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra, corners with two MgO4F2 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4F2 octahedra, corners with two MgO4F2 octahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is one shorter (1.59 Å) and three longer (1.68 Å) Si–O bond length. There are ten 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 distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Mg2+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mg2+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Sc2TiCo10 by Materials Project

Y2Sc2TiCo10 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to four Ti and twelve Co atoms. There are one shorter (3.04 Å) and three longer (3.05 Å) Y–Ti bond lengths. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to one Sc, three equivalent Ti, and twelve Co atoms. The Y–Sc bond length is 3.07 Å. All Y–Ti bond lengths are 3.02 Å. All Y–Co bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.06 Å) Y–Sc bond lengths. There are nine shorter (2.90 Å) and three longer (2.96 Å) Y–Co bond lengths. In the fourth Y site, Y is bonded in a 12-coordinate geometry to four Sc and twelve Co atoms. There are three shorter (3.03 Å) and one longer (3.08 Å) Y–Sc bond lengths. There are a spread of Y–Co bond distances ranging from 2.90–2.94 Å. There are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are three shorter (2.89 Å) and nine longer (2.92 Å) Sc–Co bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are a spread of Sc–Co bond distances ranging from 2.89–2.95 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to one Y, three equivalent Sc, and twelve Co atoms. All Sc–Sc bond lengths are 3.01 Å. There are a spread of Sc–Co bond distances ranging from 2.86–2.90 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, one Ti, and twelve Co atoms. The Sc–Ti bond length is 2.96 Å. There are a spread of Sc–Co bond distances ranging from 2.87–2.90 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to three equivalent Y, one Sc, and twelve Co atoms. There are a spread of Ti–Co bond distances ranging from 2.86–2.96 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four Y and twelve Co atoms. There are six shorter (2.89 Å) and six longer (2.90 Å) Ti–Co bond lengths. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three Y, three Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.51 Å. In the second Co site, Co is bonded to one Y, three Sc, two equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoYSc3Ti2Co6 cuboctahedra. There are one shorter (2.46 Å) and five longer (2.47 Å) Co–Co bond lengths. In the third Co site, Co is bonded to three Y, three Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six CoYSc3Ti2Co6 cuboctahedra, and faces with eighteen CoY3Ti3Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.49 Å. In the fourth Co site, Co is bonded to six Sc and six Co atoms to form CoSc6Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoSc6Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. All Co–Co bond lengths are 2.45 Å. In the fifth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.49 Å. In the sixth Co site, Co is bonded to three equivalent Y, three equivalent Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc3Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the seventh Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form CoY3Ti3Co6 cuboctahedra that share corners with eighteen CoYSc3Ti2Co6 cuboctahedra, edges with six equivalent CoY3Ti3Co6 cuboctahedra, and faces with eighteen CoYSc3Ti2Co6 cuboctahedra. In the eighth Co site, Co is bonded to three equivalent Y, three equivalent Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Ti3Co6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. In the ninth Co site, Co is bonded to two equivalent Y, four Sc, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY2Sc4Co6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.48 Å) Co–Co bond lengths. In the tenth Co site, Co is bonded to three Y, two equivalent Sc, one Ti, and six Co atoms to form a mixture of face, edge, and corner-sharing CoY3Sc2TiCo6 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.50 Å) Co–Co bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoB10H19C11 by Materials Project

CoB6C9H13(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C9H13 clusters. In each CoB6C9H13 cluster, Co1+ is bonded in a distorted pentagonal bipyramidal geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.01–2.21 Å. There are six inequivalent B+2.40+ sites. In the first B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to two C4- and one H1+ atom. There is one shorter (1.54 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.54 Å. The B–H bond length is 1.20 Å. In the third B+2.40+ site, B+2.40+ is bonded in a water-like geometry to one C4- and one H1+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. In the fifth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. In the sixth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.67 Å. The B–H bond length is 1.19 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B+2.40+, and one H1+ atom. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Co1+, four B+2.40+, and one H1+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H1+ atom. The C–H bond length is 1.08 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H1+ atom. The C–C bond length is 1.45 Å. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.41 Å. In the eighth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H1+ atom. The C–H bond length is 1.09 Å. There are thirteen 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 B+2.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ 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 B+2.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNi2H3(SO5)2 by Materials Project

NaNi2H3(SO5)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one NaNi2H3(SO5)2 sheet oriented in the (2, 0, 1) direction. Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Na–O bond lengths. Ni2+ is bonded to six O2- atoms to form face-sharing NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.19 Å. There are three 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 1.02 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 two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (2.01 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ni2+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ni2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2In8Co by Materials Project

Tm2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with eight equivalent TmIn12 cuboctahedra, edges with twelve InTm4In8 cuboctahedra, faces with five equivalent TmIn12 cuboctahedra, and faces with eight InTm4In8 cuboctahedra. There are eight shorter (3.24 Å) and four longer (3.28 Å) Tm–In bond lengths. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.72 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.92–3.24 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and two longer (3.21 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Tm and eight In atoms to form distorted InTm4In8 cuboctahedra that share corners with eight equivalent InTm4In8 cuboctahedra, edges with four equivalent TmIn12 cuboctahedra, edges with eight equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with nine InTm4In8 cuboctahedra. There are four shorter (3.21 Å) and four longer (3.31 Å) In–In bond lengths. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. Both In–Tm bond lengths are 3.24 Å. All In–In bond lengths are 3.24 Å. In the fifth In site, In is bonded to four equivalent Tm and eight In atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, edges with eight equivalent TmIn12 cuboctahedra, edges with eight equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with twelve InTm4In8 cuboctahedra. All In–In bond lengths are 3.24 Å. In the sixth In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. Both In–Tm bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTi(IO3)6 by Materials Project

BaTi(O3I)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.81 Å) and three longer (3.02 Å) Ba–O bond lengths. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.91 Å) and three longer (2.03 Å) Ti–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.87 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaLaSi4 by Materials Project

CaLaSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent LaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent LaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.30 Å) Ca–Si bond lengths. La is bonded to twelve Si atoms to form LaSi12 cuboctahedra that share edges with four equivalent LaSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent LaSi12 cuboctahedra. There are four shorter (3.11 Å) and eight longer (3.30 Å) La–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent La, and three Si atoms. There are one shorter (2.32 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent La, and three Si atoms. The Si–Si bond length is 2.31 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent La, and three Si atoms. Both Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent La, and three Si atoms. All Si–Ca bond lengths are 3.30 Å. Both Si–La bond lengths are 3.11 Å. There are one shorter (2.32 Å) and two longer (2.43 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS by Materials Project

Li5SbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.81 Å) and one longer (2.84 Å) Li–Sb bond lengths. The Li–S bond length is 2.37 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.91–3.27 Å. The Li–S bond length is 2.40 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb3- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.90–3.22 Å. The Li–S bond length is 2.37 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to two Sb3- and one S2- atom. There are one shorter (2.75 Å) and one longer (2.78 Å) Li–Sb bond lengths. The Li–S bond length is 2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.38 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted bent 120 degrees geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.94 Å. There are one shorter (2.30 Å) and one longer (2.37 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.88 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb3- and one S2- atom. There are one shorter (2.84 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two equivalent Sb3- and one S2- atom. There are one shorter (2.83 Å) and one longer (2.86 Å) Li–Sb bond lengths. The Li–S bond length is 2.29 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb3- and two S2- atoms. The Li–Sb bond length is 2.89 Å. There are one shorter (2.36 Å) and one longer (2.43 Å) Li–S bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb3- site, Sb3- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. In the second S2- site, S2- is bonded to six Li1+ atoms to form distorted corner-sharing SLi6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°.

36 MATERIALS SCIENCE↗