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DOE OSTI2020

Materials Data on CaB2(HO)8 by Materials Project

Ca(B(OH)4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Ca(B(OH)4)2 sheet oriented in the (0, 1, 1) direction. Ca2+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Ca–H bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. There are eight 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 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 Ca2+ and 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoBr5N2O by Materials Project

MoOBr5N2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules and four MoOBr5 clusters. In each MoOBr5 cluster, Mo5+ is bonded in a distorted single-bond geometry to one O2- and five Br1- atoms. The Mo–O bond length is 1.70 Å. There are a spread of Mo–Br bond distances ranging from 2.43–2.90 Å. O2- is bonded in a single-bond geometry to one Mo5+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo5+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the third Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. In the fourth Ni4+ site, Ni4+ is bonded to six S2- atoms to form edge-sharing NiS6 octahedra. All Ni–S bond lengths are 2.26 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2CuTe2O by Materials Project

La2CuTe2O crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one La2CuTe2O ribbon oriented in the (0, 0, 1) direction. La+2.50+ is bonded in a distorted single-bond geometry to one Te2- and one O2- atom. The La–Te bond length is 3.17 Å. The La–O bond length is 2.10 Å. Cu1+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Cu–Te bond lengths are 2.43 Å. Te2- is bonded in a linear geometry to one La+2.50+ and one Cu1+ atom. O2- is bonded in a linear geometry to two equivalent La+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Y10Cd3Ni by Materials Project

Y10NiCd3 crystallizes in the hexagonal P6_3/mmc 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 Cd atoms. All Y–Cd bond lengths are 3.12 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to two equivalent Cd atoms. Both Y–Cd bond lengths are 3.15 Å. In the third Y site, Y is bonded in a distorted single-bond geometry to one Ni and three equivalent Cd atoms. The Y–Ni bond length is 2.75 Å. There are one shorter (3.44 Å) and two longer (3.55 Å) Y–Cd bond lengths. Ni is bonded in a 6-coordinate geometry to six equivalent Y atoms. Cd is bonded in a 12-coordinate geometry to ten Y and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Hg11N3)2 by Materials Project

Mg(Hg11N3)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mg is bonded in a square co-planar geometry to four equivalent N atoms. All Mg–N bond lengths are 2.25 Å. There are five inequivalent Hg sites. In the first Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.79 Å. The Hg–N bond length is 2.22 Å. In the second Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 2.94 Å. The Hg–N bond length is 2.23 Å. In the third Hg site, Hg is bonded in a single-bond geometry to one Hg and one N atom. The Hg–Hg bond length is 3.11 Å. The Hg–N bond length is 2.48 Å. In the fourth Hg site, Hg is bonded to six Hg atoms to form HgHg6 octahedra that share a cornercorner with one NHg5 square pyramid. The Hg–Hg bond length is 2.90 Å. In the fifth Hg site, Hg is bonded to four equivalent Hg atoms to form distorted HgHg4 tetrahedra that share corners with four equivalent NHg5 square pyramids. There are two inequivalent N sites. In the first N site, N is bonded to five Hg atoms to form distorted NHg5 square pyramids that share a cornercorner with one HgHg6 octahedra and corners with four equivalent HgHg4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a distorted T-shaped geometry to one Mg and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2(NbS2)3 by Materials Project

K2(NbS2)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 S2- atoms. All K–S bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. All K–S bond lengths are 3.14 Å. There are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are two shorter (2.50 Å) and four longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. There are five shorter (2.50 Å) and one longer (2.51 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 trigonal bipyramids. In the third S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids. In the fourth S2- site, S2- is bonded to two equivalent K1+ and three Nb+3.33+ atoms to form a mixture of distorted corner, edge, and face-sharing SK2Nb3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(SiO4)2 by Materials Project

LiFe2(SiO4)2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.11 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four equivalent O atoms. All Li–O bond lengths are 2.05 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.90 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Fe–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Br3N by Materials Project

Li6NBr3 is Sylvanite-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are a spread of Li–Br bond distances ranging from 2.57–2.88 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.54–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.97 Å. There are a spread of Li–Br bond distances ranging from 2.59–2.93 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.60–2.81 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.95 Å. There are a spread of Li–Br bond distances ranging from 2.53–2.85 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one N3- and three Br1- atoms. The Li–N bond length is 1.96 Å. There are a spread of Li–Br bond distances ranging from 2.59–2.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with two equivalent BrLi6 octahedra and edges with four BrLi6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second N3- site, N3- is bonded to six Li1+ atoms to form NLi6 octahedra that share corners with four BrLi6 octahedra and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, edges with two equivalent NLi6 octahedra, and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedral tilt angles are 36°. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fourth Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, corners with two equivalent BrLi6 octahedra, and edges with two equivalent NLi6 octahedra. The corner-sharing octahedra tilt angles range from 42–78°. In the fifth Br1- site, Br1- is bonded to six Li1+ atoms to form distorted BrLi6 octahedra that share corners with two equivalent NLi6 octahedra, corners with two equivalent BrLi6 octahedra, edges with two equivalent NLi6 octahedra, and edges with two equivalent BrLi6 octahedra. The corner-sharing octahedra tilt angles range from 40–78°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MgH12(SO7)2 by Materials Project

K2MgH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.99 Å. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.14 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on B5H8NO12 by Materials Project

(B5O6(OH)4)2N2(H2O)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight water molecules, and four B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fifth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In5Se8 by Materials Project

Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeP2H16N2O13 by Materials Project

(NH4)2P2H8TeO13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four ammonium molecules and one P2H8TeO13 ribbon oriented in the (0, 1, 0) direction. In the P2H8TeO13 ribbon, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are eight inequivalent H1+ sites. In the first 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 (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–1.97 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10Cd3Ru by Materials Project

Y10RuCd3 crystallizes in the hexagonal P6_3/mmc 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 Cd atoms. All Y–Cd bond lengths are 3.12 Å. In the second Y site, Y is bonded in a distorted single-bond geometry to one Ru and three equivalent Cd atoms. The Y–Ru bond length is 2.79 Å. There are one shorter (3.45 Å) and two longer (3.57 Å) Y–Cd bond lengths. In the third Y site, Y is bonded in a 3-coordinate geometry to one Ru and two equivalent Cd atoms. The Y–Ru bond length is 3.47 Å. Both Y–Cd bond lengths are 3.17 Å. Ru is bonded in a 6-coordinate geometry to nine Y atoms. Cd is bonded in a 12-coordinate geometry to ten Y and two equivalent Cd atoms. Both Cd–Cd bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(MoS2)6 by Materials Project

Hg(MoS2)6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one mercury molecule and four MoS2 clusters. In two of the MoS2 clusters, Mo+3.67+ is bonded in a 1-coordinate geometry to two S2- atoms. Both Mo–S bond lengths are 2.32 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo+3.67+ and one S2- atom. In two of the MoS2 clusters, there are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to two S2- atoms. Both Mo–S bond lengths are 2.32 Å. In the second Mo+3.67+ site, Mo+3.67+ is bonded in a 1-coordinate geometry to two S2- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Mo–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Mo+3.67+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Mo+3.67+ and one S2- atom. The S–S bond length is 2.08 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and two S2- atoms. The S–S bond length is 4.07 Å. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Mo+3.67+ and two S2- atoms.

36 MATERIALS SCIENCE↗