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DOE OSTI2020

Materials Data on LiB2H11N2 by Materials Project

LiB2N2H11 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two LiB2N2H11 ribbons oriented in the (1, 0, 0) direction. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.05 Å. There are a spread of Li–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. All B–H bond lengths are 1.22 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.55 Å. There is one shorter (1.24 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eleven 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 distorted single-bond geometry to one Li1+ and one B3- atom. In the fifth H1+ site, H1+ is bonded in a 3-coordinate geometry to two equivalent Li1+ and one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the eighth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Li1+ and one B3- atom. In the ninth H1+ site, H1+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V6O5F19 by Materials Project

Li5V6O5F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.08 Å. There are a spread of Li–F bond distances ranging from 1.89–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.11 Å. There are a spread of Li–F bond distances ranging from 1.92–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.25 Å. There are a spread of Li–F bond distances ranging from 1.86–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 tetrahedra that share corners with three VOF5 octahedra and an edgeedge with one VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. The Li–O bond length is 2.13 Å. There is two shorter (1.87 Å) and one longer (1.89 Å) Li–F bond length. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.24 Å. There are a spread of Li–F bond distances ranging from 1.85–2.69 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra and an edgeedge with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is one shorter (1.70 Å) and one longer (2.19 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–1.99 Å. In the second V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. The V–O bond length is 1.97 Å. There are a spread of V–F bond distances ranging from 1.74–1.95 Å. In the third V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.71 Å) and one longer (2.00 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.89–2.07 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is one shorter (1.72 Å) and one longer (1.98 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.92–2.07 Å. In the fifth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form VOF5 octahedra that share corners with four equivalent VOF5 octahedra and a cornercorner with one LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 21–34°. The V–O bond length is 1.73 Å. There are a spread of V–F bond distances ranging from 1.83–2.08 Å. In the sixth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form distorted VO2F4 octahedra that share corners with four equivalent VO2F4 octahedra and corners with two equivalent LiOF3 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There is one shorter (1.69 Å) and one longer (2.17 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.88–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(H3C)2 by Materials Project

Zn(CH3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four dimethylzinc molecules. Zn2+ is bonded in a linear geometry to two equivalent C4- atoms. Both Zn–C bond lengths are 1.94 Å. C4- is bonded to one Zn2+ and three H1+ atoms to form corner-sharing CZnH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. The H–C bond length is 1.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ga3Si3B(HO3)4 by Materials Project

Na4Ga3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Ga3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Ga3(SiO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuCClO by Materials Project

ClAu(CO) is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ClAu(CO) clusters. Au1- is bonded in a linear geometry to one C4+ and one Cl1- atom. The Au–C bond length is 1.91 Å. The Au–Cl bond length is 2.27 Å. C4+ is bonded in a single-bond geometry to one Au1- and one O2- atom. The C–O bond length is 1.15 Å. O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one Au1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3OF11 by Materials Project

LiV3OF11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiV3OF11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.18 Å. There are a spread of Li–F bond distances ranging from 1.89–2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.18 Å. There are a spread of Li–F bond distances ranging from 1.88–2.10 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of V–F bond distances ranging from 1.78–2.01 Å. In the second V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. Both V–O bond lengths are 1.80 Å. There are a spread of V–F bond distances ranging from 1.83–1.95 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of V–F bond distances ranging from 1.75–1.96 Å. In the fourth V4+ site, V4+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. Both V–O bond lengths are 1.95 Å. There are a spread of V–F bond distances ranging from 1.81–1.96 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of V–F bond distances ranging from 1.78–2.01 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of V–F bond distances ranging from 1.75–1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventeenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Co16B3C by Materials Project

Y4Co16B3C crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Co atoms. All Y–Co bond lengths are 2.90 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co, three equivalent B, and three equivalent C atoms. All Y–Co bond lengths are 2.86 Å. All Y–B bond lengths are 2.90 Å. All Y–C bond lengths are 2.90 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Co and six B atoms. All Y–Co bond lengths are 2.89 Å. All Y–B bond lengths are 2.90 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, one B, and one C atom. There are one shorter (2.46 Å) and one longer (2.47 Å) Co–Co bond lengths. The Co–B bond length is 2.00 Å. The Co–C bond length is 1.98 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two Co, and two B atoms. There are one shorter (2.43 Å) and one longer (2.46 Å) Co–Co bond lengths. There are one shorter (2.03 Å) and one longer (2.04 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six Co atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. In the third B site, B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms. C is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsW3Br7 by Materials Project

CsW3Br7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. All Cs–Br bond lengths are 3.80 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Br1- atoms to form distorted CsBr12 cuboctahedra that share corners with six WBr5 square pyramids and faces with six WBr5 square pyramids. There are a spread of Cs–Br bond distances ranging from 3.92–4.28 Å. There are two inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four WBr5 square pyramids, and a faceface with one CsBr12 cuboctahedra. There are a spread of W–Br bond distances ranging from 2.63–2.69 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one CsBr12 cuboctahedra, edges with four WBr5 square pyramids, and a faceface with one CsBr12 cuboctahedra. There are a spread of W–Br bond distances ranging from 2.62–2.69 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two Cs1+ and one W2+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and one W2+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the fourth Br1- site, Br1- is bonded in a 6-coordinate geometry to three equivalent W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one Cs1+ and three W2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH12PdC4(NO3)4 by Materials Project

Co(CO3)4PdN4H12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two PdN4H12 clusters and one Co(CO3)4 framework. In each PdN4H12 cluster, Pd4+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Pd–N bond lengths are 2.06 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pd4+ 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. In the Co(CO3)4 framework, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent OO4 tetrahedra. There is two shorter (1.75 Å) and four longer (1.95 Å) Co–O bond length. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.78 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Co4+ and two equivalent O2- atoms. Both O–O bond lengths are 2.85 Å. In the fourth O2- site, O2- is bonded to four O2- atoms to form OO4 tetrahedra that share corners with two equivalent CoO6 octahedra and an edgeedge with one OO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S2I2O11 by Materials Project

S2O11I2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.67 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.66 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.74 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.90 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.99 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.92 Å. In the seventh O2- site, O2- is bonded in a single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.77 Å) and one longer (2.97 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.66 Å. In the ninth O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There are one shorter (1.95 Å) and one longer (2.05 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ and one I5+ atom. The O–I bond length is 2.28 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two I5+ atoms. There is one shorter (1.95 Å) and one longer (2.04 Å) O–I bond length. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms. In the second I5+ site, I5+ is bonded in a 7-coordinate geometry to seven O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2I2O by Materials Project

Bi2OI2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one Bi2OI2 sheet oriented in the (0, 0, 1) direction. Bi2+ is bonded in a single-bond geometry to one O2- and one I1- atom. The Bi–O bond length is 2.08 Å. The Bi–I bond length is 3.45 Å. O2- is bonded in a linear geometry to two equivalent Bi2+ atoms. I1- is bonded to one Bi2+ and four equivalent I1- atoms to form a mixture of distorted edge and corner-sharing IBiI4 square pyramids. All I–I bond lengths are 3.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbMg4Cu by Materials Project

TbCuMg4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Mg and one Cu atom. Both Mg–Mg bond lengths are 3.14 Å. The Mg–Cu bond length is 2.83 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to eleven Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.29 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Cu atom. Both Mg–Mg bond lengths are 3.10 Å. The Mg–Cu bond length is 2.83 Å. In the fourth Mg site, Mg is bonded in a distorted L-shaped geometry to one Mg and two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.70 Å. In the fifth Mg site, Mg is bonded to eight Tb and four equivalent Cu atoms to form distorted face-sharing MgTb8Cu4 cuboctahedra. There are four shorter (3.31 Å) and four longer (3.32 Å) Mg–Tb bond lengths. All Mg–Cu bond lengths are 2.99 Å. In the sixth Mg site, Mg is bonded in a 10-coordinate geometry to ten Mg atoms. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.96 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Mg and four equivalent Cu atoms. All Tb–Cu bond lengths are 2.98 Å. Cu is bonded in a 9-coordinate geometry to five Mg and four Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2GeH16Se3O8 by Materials Project

Na2(H2O)7GeSe3H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules; two GeSe3 clusters; and one Na2(H2O)7 sheet oriented in the (1, 0, 0) direction. In each GeSe3 cluster, Ge4+ is bonded to four Se2- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.47 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the second Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Ge4+ atom. In the Na2(H2O)7 sheet, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–66°. There are a spread of Na–O bond distances ranging from 2.37–2.56 Å. There are fourteen 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 0.99 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 0.99 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 0.99 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. 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. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10Si6B by Materials Project

Y10BSi6 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.07 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Y–Si bond lengths are 3.07 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to one B and five equivalent Si atoms. The Y–B bond length is 2.57 Å. There are a spread of Y–Si bond distances ranging from 2.95–3.56 Å. B is bonded in an octahedral geometry to six equivalent Y atoms. Si is bonded in a 9-coordinate geometry to nine Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ni2O by Materials Project

Zr6Ni2O crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Zr6Ni2O sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Ni atoms. Both Zr–Ni bond lengths are 2.64 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Ni and two equivalent O atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–O bond lengths are 2.27 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Ni and one O atom. Both Zr–Ni bond lengths are 2.65 Å. The Zr–O bond length is 2.34 Å. Ni is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to six Zr atoms to form edge-sharing OZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi5P3O12F by Materials Project

Bi5P3O12F crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.85 Å. In the second Bi2+ site, Bi2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Bi–O bond lengths are 2.94 Å. In the third Bi2+ site, Bi2+ is bonded to six O2- and one F1- atom to form distorted BiO6F pentagonal bipyramids that share corners with six equivalent BiO6F pentagonal bipyramids, corners with four equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.70 Å. The Bi–F bond length is 2.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent BiO6F pentagonal bipyramids and an edgeedge with one BiO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Bi2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Bi2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Bi2+ and one P5+ atom. F1- is bonded in a trigonal planar geometry to three equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmAl3(BO3)4 by Materials Project

TmAl3(BO3)4 is Calcite-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Tm3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Tm–O bond lengths are 2.31 Å. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.94 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Tm3+, one Al3+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6As4S9 by Materials Project

Cu6As4S9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.33 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.32 Å. In the seventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.32 Å. In the eighth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. In the ninth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the tenth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.33 Å. In the eleventh Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cu–S bond lengths. In the twelfth Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.28–2.34 Å. There are eight inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.49 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.26–2.46 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.42 Å. In the fifth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.40 Å. In the sixth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.44 Å. In the seventh As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.24–2.43 Å. In the eighth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.46 Å. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the second S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the third S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fourth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the fifth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the sixth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the seventh S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the eighth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the ninth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the tenth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the eleventh S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the twelfth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the thirteenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the fourteenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the fifteenth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the sixteenth S2- site, S2- is bonded to three Cu1+ and one As3+ atom to form corner-sharing SCu3As tetrahedra. In the seventeenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra. In the eighteenth S2- site, S2- is bonded to two Cu1+ and two As3+ atoms to form corner-sharing SCu2As2 tetrahedra.

36 MATERIALS SCIENCE↗