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Materials Data on ThSe2O7 by Materials Project

ThSe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.35–2.65 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se5+ site, Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K2Ge4O9 by Materials Project

K2Ge4O9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.00 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form corner-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.94 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.77 Å) and two longer (1.82 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsCu5S3 by Materials Project

CsCu5S3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.59–3.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.21 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.28 Å) and two longer (2.38 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.33 Å) and two longer (2.38 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+ and six Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KEu2Si4O10F by Materials Project

KEu2Si4O10F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.74–3.44 Å. The K–F bond length is 3.21 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Eu–O bond distances ranging from 2.54–3.00 Å. There are one shorter (2.43 Å) and one longer (2.70 Å) Eu–F bond lengths. In the second Eu2+ site, Eu2+ is bonded to five O2- and one F1- atom to form distorted EuO5F octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one EuO5F octahedra. There are a spread of Eu–O bond distances ranging from 2.52–2.63 Å. The Eu–F bond length is 2.44 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one EuO5F octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+, two Eu2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two Eu2+, and one Si4+ atom. F1- is bonded in a 3-coordinate geometry to one K1+ and three Eu2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Y6Pb8OF32 by Materials Project

Y6Pb8OF32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Pb–O bond length is 2.69 Å. There are a spread of Pb–F bond distances ranging from 2.50–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–3.03 Å. O2- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and eight F1- atoms. There are six shorter (2.79 Å) and two longer (2.86 Å) O–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Y3+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Y3+, three equivalent Pb2+, and one O2- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ and one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(H2O3)2 by Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.81 Å. There are four inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. In the second H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.06 Å) and one longer (1.47 Å) H–O bond length. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.38 Å) H–O bond length. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.14 Å) and one longer (1.31 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and two H atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two H atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sr(H2O3)2 by Materials Project

Sr(H2O3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to one H and nine O atoms. The Sr–H bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.61–3.06 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one Sr and one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sr and two H atoms. In the second O site, O is bonded in a single-bond geometry to two equivalent Sr, one H, and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to two equivalent Sr and one H atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Sr, one H, and one O atom. The O–O bond length is 1.32 Å. In the sixth O site, O is bonded in a 1-coordinate geometry to one Sr and one O atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiSn5Rh3 by Materials Project

LiRh3Sn5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to four Rh and five Sn atoms. There are a spread of Li–Rh bond distances ranging from 2.66–2.88 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.05 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 1-coordinate geometry to one Li and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.91 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to two equivalent Li and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.66–2.81 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to one Li, four Rh, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Li and four Rh atoms.

36 MATERIALS SCIENCE↗
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Materials Data on GdMn12 by Materials Project

GdMn12 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Gd–Mn bond distances ranging from 2.98–3.17 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.29–2.83 Å. In the second Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.68 Å. In the third Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.69 Å. In the fourth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.37–2.68 Å. In the fifth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.31–2.56 Å. In the sixth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.57 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.82 Å. In the eighth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms. There are two shorter (2.58 Å) and two longer (2.82 Å) Mn–Mn bond lengths. In the ninth Mn site, Mn is bonded to two equivalent Gd and ten Mn atoms to form a mixture of distorted edge, face, and corner-sharing MnGd2Mn10 cuboctahedra. There are two shorter (2.31 Å) and one longer (2.58 Å) Mn–Mn bond lengths. In the tenth Mn site, Mn is bonded in a 1-coordinate geometry to one Gd and thirteen Mn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NbZn16 by Materials Project

NbZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nb is bonded in a 1-coordinate geometry to fifteen Zn atoms. There are a spread of Nb–Zn bond distances ranging from 2.77–2.98 Å. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to one Nb and eleven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–3.14 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to one Nb and twelve Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.12 Å. In the third Zn site, Zn is bonded to twelve Zn atoms to form a mixture of distorted edge and face-sharing ZnZn12 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.66–2.86 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to one Nb and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–3.09 Å. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to one Nb and eleven Zn atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded to two equivalent Nb and ten Zn atoms to form ZnNb2Zn10 cuboctahedra that share corners with two equivalent ZnNb2Zn10 cuboctahedra and faces with six equivalent ZnZn12 cuboctahedra. In the seventh Zn site, Zn is bonded in a 9-coordinate geometry to one Nb and ten Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cu(NO3)2 by Materials Project

Cu(NO3)2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.40 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one N5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one N5+ atom.

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Materials Data on Nb2Ni4O9 by Materials Project

Ni4Nb2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ni–O bond distances ranging from 1.99–2.22 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner, edge, and face-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–65°. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Ni2+ atoms to form distorted ONb2Ni2 trigonal pyramids that share corners with two equivalent ONbNi4 trigonal bipyramids, corners with four ONb2Ni2 trigonal pyramids, edges with two equivalent ONbNi4 trigonal bipyramids, and edges with two ONb2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded to one Nb5+ and four Ni2+ atoms to form distorted ONbNi4 trigonal bipyramids that share corners with three ONb2Ni2 trigonal pyramids, edges with two equivalent ONbNi4 trigonal bipyramids, and edges with three ONb2Ni2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Nb5+ and two equivalent Ni2+ atoms to form distorted ONb2Ni2 trigonal pyramids that share corners with two equivalent ONbNi4 trigonal bipyramids, corners with four equivalent ONb2Ni2 trigonal pyramids, edges with two equivalent ONbNi4 trigonal bipyramids, and edges with two equivalent ONb2Ni2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two equivalent Ni2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsK5Ru2O9 by Materials Project

CsK5Ru2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.41 Å. There are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.92 Å. In the third K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with two equivalent RuO4 tetrahedra and corners with four equivalent RuO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.66–2.98 Å. There are two inequivalent Ru6+ sites. In the first Ru6+ site, Ru6+ is bonded to five O2- atoms to form RuO5 trigonal bipyramids that share corners with four equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of Ru–O bond distances ranging from 1.83–1.96 Å. In the second Ru6+ site, Ru6+ is bonded to four O2- atoms to form RuO4 tetrahedra that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There is one shorter (1.79 Å) and three longer (1.82 Å) Ru–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, three K1+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Ru6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ru6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, two K1+, and one Ru6+ atom. In the fifth O2- site, O2- is bonded to five K1+ and one Ru6+ atom to form distorted OK5Ru octahedra that share corners with two equivalent OCsK4Ru octahedra, edges with two equivalent OK5Ru octahedra, and a faceface with one OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth O2- site, O2- is bonded to one Cs1+, four K1+, and one Ru6+ atom to form a mixture of distorted corner and face-sharing OCsK4Ru octahedra. The corner-sharing octahedral tilt angles are 46°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Ru6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on RbNb2PS10 by Materials Project

RbNb2PS10 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S+1.60- atoms. There are a spread of Rb–S bond distances ranging from 3.51–4.10 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.66 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.66 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 1.98–2.11 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one P5+ atom. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the fourth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.04 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the seventh S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Rb1+, two Nb5+, and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a distorted L-shaped geometry to one Rb1+, one Nb5+, and one P5+ atom. In the tenth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbP2O7 by Materials Project

LiSbP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.43 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.16–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa5F17 by Materials Project

SrLa5F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.49–3.01 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.36–2.97 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.39–2.82 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of La–F bond distances ranging from 2.40–2.71 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.35–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.37–2.85 Å. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two La3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three La3+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to three La3+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to four La3+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four La3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms. In the ninth F1- site, F1- is bonded in a 4-coordinate geometry to one Sr2+ and three La3+ atoms. In the tenth F1- site, F1- is bonded in a 1-coordinate geometry to one Sr2+ and three La3+ atoms. In the eleventh F1- site, F1- is bonded in a 2-coordinate geometry to one Sr2+ and two La3+ atoms. In the twelfth F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two La3+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three La3+ atoms. In the fourteenth F1- site, F1- is bonded in a trigonal planar geometry to one Sr2+ and two La3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and three La3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to four La3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to one Sr2+ and two La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa11Mg3Ga9O34 by Materials Project

SrMg3La11Ga9O34 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 15–29°. There are a spread of Mg–O bond distances ranging from 1.93–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids and corners with three equivalent GaO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.91–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with three equivalent GaO6 octahedra and corners with two equivalent GaO5 square pyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mg–O bond distances ranging from 1.93–2.10 Å. There are eleven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.41 Å) and two longer (2.46 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.50 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.48 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.42 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.84 Å. In the seventh La3+ site, La3+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.52 Å. In the ninth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the tenth La3+ site, La3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the eleventh La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.53 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–24°. There are a spread of Ga–O bond distances ranging from 1.90–2.04 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. In the third Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 square pyramids that share corners with five MgO5 square pyramids. There are a spread of Ga–O bond distances ranging from 1.83–2.00 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent GaO6 octahedra and corners with three equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Ga–O bond distances ranging from 1.93–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ga–O bond distances ranging from 2.01–2.04 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Mg2+, and one La3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Mg2+, one La3+, and one Ga3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Ga3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one La3+, and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiYb8Ge13 by Materials Project

LiYb8Ge13 is Magnesium tetraboride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li is bonded in a 8-coordinate geometry to three Yb and five Ge atoms. There are a spread of Li–Yb bond distances ranging from 2.84–3.08 Å. There are a spread of Li–Ge bond distances ranging from 2.45–2.88 Å. There are eight inequivalent Yb sites. In the first Yb site, Yb is bonded in a 1-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.77–3.31 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.01–3.36 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.77–3.25 Å. In the fourth Yb site, Yb is bonded in a 1-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.79–3.68 Å. In the fifth Yb site, Yb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.48 Å. In the sixth Yb site, Yb is bonded in a 3-coordinate geometry to one Li and seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.86–3.52 Å. In the seventh Yb site, Yb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.06–3.40 Å. In the eighth Yb site, Yb is bonded in a 1-coordinate geometry to seven Ge atoms. There are a spread of Yb–Ge bond distances ranging from 2.82–3.46 Å. There are thirteen inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, four Yb, and two Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to four Yb and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.51–2.77 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to one Li, four Yb, and three Ge atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Yb and two Ge atoms. The Ge–Ge bond length is 2.49 Å. In the fifth Ge site, Ge is bonded in a distorted single-bond geometry to one Li, three Yb, and two Ge atoms. There are one shorter (2.44 Å) and one longer (2.80 Å) Ge–Ge bond lengths. In the sixth Ge site, Ge is bonded in a 6-coordinate geometry to four Yb and two Ge atoms. The Ge–Ge bond length is 2.41 Å. In the seventh Ge site, Ge is bonded in a 8-coordinate geometry to four Yb and four Ge atoms. There are one shorter (2.61 Å) and two longer (2.67 Å) Ge–Ge bond lengths. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to five Yb and three Ge atoms. There are one shorter (2.45 Å) and one longer (2.82 Å) Ge–Ge bond lengths. In the ninth Ge site, Ge is bonded in a 10-coordinate geometry to five Yb and two Ge atoms. In the tenth Ge site, Ge is bonded in a 8-coordinate geometry to seven Yb and one Ge atom. In the eleventh Ge site, Ge is bonded in a 7-coordinate geometry to one Li, four Yb, and two Ge atoms. In the twelfth Ge site, Ge is bonded in a 8-coordinate geometry to one Li, four Yb, and three Ge atoms. In the thirteenth Ge site, Ge is bonded in a 6-coordinate geometry to four Yb and two Ge atoms.

36 MATERIALS SCIENCE↗