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DOE OSTI2020

Materials Data on P4S7 by Materials Project

P4S7 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4S7 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the second P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the third P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.14 Å. In the fourth P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P+3.50+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P+3.50+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBr7(N3F2)2 by Materials Project

BiBr6(N3F)2BrF2 is Halite, Rock Salt structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four BiBr6(N3F)2 clusters and four BrF2 clusters. In each BiBr6(N3F)2 cluster, Bi5+ is bonded in an octahedral geometry to six equivalent Br1- atoms. All Bi–Br bond lengths are 3.03 Å. N1+ is bonded in a water-like geometry to one Br1- and one F1- atom. The N–Br bond length is 1.78 Å. The N–F bond length is 2.01 Å. Br1- is bonded in a distorted water-like geometry to one Bi5+ and one N1+ atom. F1- is bonded in a trigonal non-coplanar geometry to three equivalent N1+ atoms. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.98 Å. F1- is bonded in a single-bond geometry to one Br1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CeSe2 sheet oriented in the (1, 1, -1) direction. there are seven inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. All Ce–Se bond lengths are 2.87 Å. In the second Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the third Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fourth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.89 Å. In the fifth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are five shorter (2.88 Å) and one longer (2.91 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.91 Å. In the seventh Ce4+ site, Ce4+ is bonded to six Se2- atoms to form edge-sharing CeSe6 octahedra. There are a spread of Ce–Se bond distances ranging from 2.87–2.90 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on OsO2F3 by Materials Project

OsO2F3 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two OsO2F3 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Os7+ sites. In the first Os7+ site, Os7+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Os–O bond length is 1.68 Å. There is three shorter (1.89 Å) and two longer (2.04 Å) Os–F bond length. In the second Os7+ site, Os7+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.90–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Os7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two Os7+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Os7+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Os7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PClOF2 by Materials Project

POClF2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight chlorodifluorophosphorus oxide molecules. P5+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two equivalent F1- atoms. The P–O bond length is 1.46 Å. The P–Cl bond length is 1.98 Å. Both P–F bond lengths are 1.56 Å. O2- is bonded in a single-bond geometry to one P5+ atom. Cl1- is bonded in a single-bond geometry to one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2C6NO14 by Materials Project

U2C6NO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U+3.50+ sites. In the first U+3.50+ site, U+3.50+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. In the second U+3.50+ site, U+3.50+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.50 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.22 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.23 Å. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. N3- is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of N–O bond distances ranging from 2.86–3.29 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+3.50+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ and one N3- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two U+3.50+ and one N3- atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U+3.50+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one U+3.50+, one C4+, and one N3- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one U+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSi2(H3O4)2 by Materials Project

BaSi2(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.84 Å. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiB2(H5N)2 by Materials Project

NaLiB2(NH5)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two NaLiB2(NH5)2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Na–N bond length is 2.39 Å. There are a spread of Na–H bond distances ranging from 2.26–2.53 Å. Li1+ is bonded in a 7-coordinate geometry to one N3- and six H1+ atoms. The Li–N bond length is 2.07 Å. There are a spread of Li–H bond distances ranging from 2.08–2.31 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 1.56 Å. There are a spread of B–H bond distances ranging from 1.23–1.25 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 two shorter (1.24 Å) and one longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to one Na1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted tetrahedral geometry to one Li1+, one B3-, and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+, one Li1+, and one B3- 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 Na1+, one Li1+, and one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the ninth H1+ site, H1+ is bonded in a 3-coordinate geometry to one Na1+, one Li1+, and one B3- atom. In the tenth H1+ site, H1+ is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH16C6S2(N2Cl)2 by Materials Project

ZnC6H16S2(N2Cl)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ZnC6H16S2(N2Cl)2 clusters. Zn2+ is bonded in a tetrahedral geometry to two equivalent S2- and two equivalent Cl1- atoms. Both Zn–S bond lengths are 2.36 Å. Both Zn–Cl bond lengths are 2.31 Å. There are three inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.73 Å. In the second C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C and one H1+ atom. The N–H bond length is 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. S2- is bonded in a water-like geometry to one Zn2+ and one C atom. Cl1- is bonded in a single-bond geometry to one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6BSb by Materials Project

Mg6BSb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one B and two equivalent Sb atoms. The Mg–B bond length is 2.47 Å. There are one shorter (3.23 Å) and one longer (3.34 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.66 Å. Both Mg–Sb bond lengths are 3.43 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent B and two equivalent Sb atoms. Both Mg–B bond lengths are 2.49 Å. Both Mg–Sb bond lengths are 3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Sb atoms. Both Mg–Sb bond lengths are 2.99 Å. B is bonded in a 8-coordinate geometry to eight Mg atoms. Sb is bonded to twelve Mg atoms to form a mixture of distorted face and corner-sharing SbMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(NbSe2)3 by Materials Project

K2(NbSe2)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All K–Se bond lengths are 3.27 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. All K–Se bond lengths are 3.27 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are two shorter (2.63 Å) and four longer (2.64 Å) Nb–Se bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.64 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+3.33+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Nb+3.33+ atoms. In the third Se2- site, Se2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SeK2Nb3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing SeK2Nb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu10Bi25O48 by Materials Project

Cu10Bi25O48 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are ten inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.96 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.91 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.94 Å. In the eighth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.95 Å. In the ninth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. In the tenth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.53 Å. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.59 Å. In the third Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.71 Å. In the fourth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.17–2.77 Å. In the fifth Bi site, Bi is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.75 Å. In the sixth Bi site, Bi is bonded to six O atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.73 Å. In the seventh Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent O atoms. All Bi–O bond lengths are 2.23 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Bi atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the fourth O site, O is bonded to four Bi atoms to form distorted OBi4 trigonal pyramids that share corners with two equivalent OCuBi3 tetrahedra, a cornercorner with one OBi4 trigonal pyramid, an edgeedge with one OCuBi3 tetrahedra, and edges with two equivalent OBi4 trigonal pyramids. In the fifth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two Bi atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the tenth O site, O is bonded to one Cu and three Bi atoms to form distorted OCuBi3 tetrahedra that share a cornercorner with one OCuBi3 tetrahedra, corners with two equivalent OBi4 trigonal pyramids, edges with two equivalent OCuBi3 tetrahedra, and an edgeedge with one OBi4 trigonal pyramid. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Cu and three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3AsH24SeO15 by Materials Project

Na3AsH22SeO14H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one Na3AsH22SeO14 framework. In the Na3AsH22SeO14 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.47 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of face and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.37–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted face and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. As5+ is bonded in a distorted tetrahedral geometry to one Se2- and three O2- atoms. The As–Se bond length is 2.33 Å. There is two shorter (1.73 Å) and one longer (1.74 Å) As–O bond length. There are twenty-two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 two O2- atoms. There is one shorter (0.99 Å) and one longer (1.78 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 0.99 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 1.00 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth 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 fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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 twenty-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 twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se2- is bonded in a single-bond geometry to one As5+ atom. There are fourteen 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 water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a water-like geometry to two Na1+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one As5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one As5+ and three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBr7(N3F2)2 by Materials Project

Bi(N3Br3F)2BrF2 is alpha bismuth trifluoride structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; four BrF2 clusters; and eight N3Br3F clusters. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Br1- atom. In each N3Br3F cluster, N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. Br1- is bonded in a linear geometry to one N1+ and one F1- atom. The Br–F bond length is 2.41 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoC8(N2O3)4 by Materials Project

LiCo(NO2)6(C)2(C3N)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and two LiCo(NO2)6 ribbons oriented in the (0, 0, 1) direction. In each LiCo(NO2)6 ribbon, Li1+ is bonded in an octahedral geometry to six O2- atoms. All Li–O bond lengths are 2.06 Å. Co3+ is bonded in an octahedral geometry to six equivalent N+1.50- atoms. All Co–N bond lengths are 2.03 Å. N+1.50- is bonded in a trigonal planar geometry to one Co3+ and two O2- atoms. There is one shorter (1.23 Å) and one longer (1.24 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N+1.50- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one N+1.50- atom. The O–N bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.50- atom. The O–N bond length is 1.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbC4N3O4 by Materials Project

RbC4N3O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Rb–N bond length is 3.49 Å. There are a spread of Rb–O bond distances ranging from 2.73–3.51 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted bent 150 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.30 Å. The C–O bond length is 1.23 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.24 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.31 Å. The C–O bond length is 1.25 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one Rb1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a linear geometry to one C4+ and one O2- atom. The N–O bond length is 1.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCo(CO)4 by Materials Project

CoTl(CO)4 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Co1+ is bonded in a tetrahedral geometry to four C+1.50+ atoms. All Co–C bond lengths are 1.75 Å. Tl1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Tl–O bond lengths are 3.18 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C+1.50+ site, C+1.50+ is bonded in a distorted linear geometry to one Co1+ and one O2- atom. The C–O bond length is 1.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Tl1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(HO)3 by Materials Project

La(OH)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one La(OH)3 sheet oriented in the (1, 0, 0) direction. La3+ is bonded to six O2- atoms to form distorted edge-sharing LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.42–2.49 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one H1+ atom.

36 MATERIALS SCIENCE↗