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DOE OSTI2020

Materials Data on PrMg2Ni9 by Materials Project

PrMg2Ni9 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. There are nine shorter (2.82 Å) and three longer (2.87 Å) Mg–Ni bond lengths. Pr is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.83 Å) and twelve longer (3.17 Å) Pr–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Mg, two equivalent Pr, and seven Ni atoms to form a mixture of corner, edge, and face-sharing NiPr2Mg3Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.39–2.47 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and nine Ni atoms. All Ni–Ni bond lengths are 2.83 Å. In the third Ni site, Ni is bonded to six equivalent Mg and six equivalent Ni atoms to form NiMg6Ni6 cuboctahedra that share corners with twelve equivalent NiPr2Mg3Ni7 cuboctahedra, edges with six equivalent NiMg6Ni6 cuboctahedra, and faces with eighteen equivalent NiPr2Mg3Ni7 cuboctahedra.

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Materials Data on Nb2Cd2O7 by Materials Project

Cd2Nb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.13 Å) and two longer (2.22 Å) Nb–O bond lengths. Cd2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing ONb2Cd2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Nb5+ atoms to form a mixture of edge and corner-sharing ONb4 tetrahedra.

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Materials Data on Ce5AgS8 by Materials Project

Ce5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.02 Å) Ce–S bond lengths. Ag1+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.19 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ce3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ce3+ and one Ag1+ atom.

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Materials Data on K2PtS6 by Materials Project

K2PtS6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six S+0.67- atoms. There are a spread of K–S bond distances ranging from 3.22–3.44 Å. Pt2+ is bonded in a distorted hexagonal planar geometry to six S+0.67- atoms. All Pt–S bond lengths are 2.39 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Pt2+ atom. In the second S+0.67- site, S+0.67- is bonded in a 4-coordinate geometry to two equivalent K1+, one Pt2+, and one S+0.67- atom. The S–S bond length is 2.11 Å.

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Materials Data on SrMg by Materials Project

SrMg crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.61–3.72 Å. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Sr atoms.

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Materials Data on Cs6Na4Tl13 by Materials Project

Cs6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Cs is bonded in a 2-coordinate geometry to eight equivalent Tl atoms. There are a spread of Cs–Tl bond distances ranging from 3.98–4.45 Å. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.33 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 12-coordinate geometry to four equivalent Cs, two equivalent Na, and six Tl atoms. There are a spread of Tl–Tl bond distances ranging from 3.31–3.51 Å. In the second Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms.

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Materials Data on EuZr4O9 by Materials Project

EuZr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Eu2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.51 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.38 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.26 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fourth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OZr4 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the third O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, corners with four equivalent OEu2Zr2 trigonal pyramids, and edges with four OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Eu2+ and three Zr4+ atoms to form OEuZr3 tetrahedra that share corners with twelve OEuZr3 tetrahedra, edges with four OZr4 tetrahedra, and edges with two equivalent OEu2Zr2 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with fourteen OEuZr3 tetrahedra, a cornercorner with one OEu2Zr2 trigonal pyramid, and edges with six OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Eu2+ and two Zr4+ atoms to form distorted OEu2Zr2 trigonal pyramids that share corners with twelve OEuZr3 tetrahedra, corners with two equivalent OEu2Zr2 trigonal pyramids, and edges with four OEuZr3 tetrahedra.

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Materials Data on Nb3(Bi5Cl9)2 by Materials Project

Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.87 Å. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.88 Å) and three longer (3.35 Å) Bi–Cl bond lengths. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.40 Å) and one longer (3.42 Å) Bi–Cl bond lengths. In the fourth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the fifth Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the sixth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. Both Bi–Cl bond lengths are 3.43 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and one Bi+1.20+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.

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Materials Data on K6Na4Tl13 by Materials Project

K6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.78 Å) and four longer (4.04 Å) K–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.23 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.31 Å. In the second Tl site, Tl is bonded in a 2-coordinate geometry to three equivalent K, two equivalent Na, and one Tl atom.

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Materials Data on Rb6Na4Tl13 by Materials Project

Rb6Na4Tl13 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Rb is bonded in a 2-coordinate geometry to six equivalent Tl atoms. There are two shorter (3.88 Å) and four longer (4.12 Å) Rb–Tl bond lengths. Na is bonded in a distorted hexagonal planar geometry to six equivalent Tl atoms. All Na–Tl bond lengths are 3.28 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a cuboctahedral geometry to twelve equivalent Tl atoms. All Tl–Tl bond lengths are 3.32 Å. In the second Tl site, Tl is bonded in a 12-coordinate geometry to three equivalent Rb, two equivalent Na, and one Tl atom.

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Materials Data on LiErF2 by Materials Project

LiErF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Li–F bond lengths. Er is bonded in a distorted hexagonal planar geometry to six equivalent F atoms. There are a spread of Er–F bond distances ranging from 2.33–2.38 Å. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Er atoms.

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Materials Data on Nb3Si2 by Materials Project

Nb3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Nb–Si bond lengths are 2.66 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.60 Å) and four longer (2.70 Å) Nb–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to eight Nb+2.67+ and one Si4- atom. The Si–Si bond length is 2.44 Å.

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Materials Data on LiLuF2 by Materials Project

LiLuF2 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li is bonded in a square co-planar geometry to four equivalent F atoms. There are two shorter (2.47 Å) and two longer (2.50 Å) Li–F bond lengths. Lu is bonded in a distorted hexagonal planar geometry to six equivalent F atoms. There are a spread of Lu–F bond distances ranging from 2.30–2.33 Å. F is bonded in a 5-coordinate geometry to two equivalent Li and three equivalent Lu atoms.

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Materials Data on Te2Pd3Pb2 by Materials Project

Pd3Pb2Te2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to four Pd, four Pb, and two equivalent Te atoms. There are two shorter (3.02 Å) and two longer (3.03 Å) Pd–Pd bond lengths. There are two shorter (2.96 Å) and two longer (3.15 Å) Pd–Pb bond lengths. Both Pd–Te bond lengths are 2.64 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four equivalent Pd, four Pb, and two equivalent Te atoms. There are a spread of Pd–Pb bond distances ranging from 3.03–3.45 Å. Both Pd–Te bond lengths are 2.66 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six Pd and four equivalent Te atoms. All Pb–Te bond lengths are 3.57 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six Pd atoms. Te is bonded in a 6-coordinate geometry to three Pd and two equivalent Pb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Bi2Rh3S2 by Materials Project

Rh3Bi2S2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.92 Å) and two longer (2.96 Å) Rh–Bi bond lengths. Both Rh–S bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to four Bi and two equivalent S atoms. There are two shorter (2.92 Å) and two longer (2.93 Å) Rh–Bi bond lengths. Both Rh–S bond lengths are 2.32 Å. In the third Rh site, Rh is bonded in a 6-coordinate geometry to four Bi and two equivalent S atoms. There are a spread of Rh–Bi bond distances ranging from 2.86–3.02 Å. Both Rh–S bond lengths are 2.31 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Rh and two equivalent S atoms. Both Bi–S bond lengths are 3.28 Å. In the second Bi site, Bi is bonded in a distorted hexagonal planar geometry to six Rh atoms. S is bonded in a 3-coordinate geometry to three Rh and one Bi atom.

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Materials Data on KMg6Si by Materials Project

KMg6Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to eight Mg and two equivalent Si atoms. There are a spread of K–Mg bond distances ranging from 3.42–3.66 Å. Both K–Si bond lengths are 3.46 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one K, six Mg, and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.06–3.24 Å. The Mg–Si bond length is 2.75 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K, five Mg, and two equivalent Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.25 Å. Both Mg–Si bond lengths are 2.88 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and eight Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the fourth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Si is bonded in a 8-coordinate geometry to two equivalent K and six Mg atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu6BiSe6 by Materials Project

Cu6BiSe6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the second Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.37–2.49 Å. In the third Cu+1.50+ site, Cu+1.50+ is bonded in a distorted trigonal non-coplanar geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.39–2.90 Å. In the fourth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.47–2.50 Å. In the fifth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.69 Å. In the sixth Cu+1.50+ site, Cu+1.50+ is bonded to four Se2- atoms to form corner-sharing CuSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.57 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.77–3.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Se2- atom. The Se–Se bond length is 2.55 Å. In the second Se2- site, Se2- is bonded in a distorted hexagonal planar geometry to six Cu+1.50+ atoms. In the third Se2- site, Se2- is bonded to two Cu+1.50+ and two equivalent Bi3+ atoms to form distorted corner-sharing SeCu2Bi2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu+1.50+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cu+1.50+ and one Bi3+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cu+1.50+, two equivalent Bi3+, and one Se2- atom.

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Materials Data on RbMg6Sb by Materials Project

RbMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 4-coordinate geometry to eight Mg and two equivalent Sb atoms. There are a spread of Rb–Mg bond distances ranging from 3.83–4.14 Å. Both Rb–Sb bond lengths are 3.79 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to one Rb, four Mg, and one Sb atom. There are two shorter (3.06 Å) and two longer (3.11 Å) Mg–Mg bond lengths. The Mg–Sb bond length is 3.06 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent Sb atoms. The Mg–Mg bond length is 3.37 Å. Both Mg–Sb bond lengths are 3.00 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.10 Å. In the fourth Mg site, Mg is bonded in a distorted hexagonal planar geometry to six Mg atoms. Sb is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.

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