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DOE OSTI2020

Materials Data on LiCuC2O5 by Materials Project

LiCuC2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.18–2.58 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.18 Å) Cu–O bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.44 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu1+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu1+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu1+ and two C4+ atoms.

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Materials Data on V(Bi5O8)5 by Materials Project

Bi25VO40 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. V5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.75 Å) and two longer (1.76 Å) V–O bond length. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.81 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.83 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.78 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with four BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.61 Å. In the sixth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.56 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.75 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.79 Å. In the ninth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.53 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids, a cornercorner with one BiO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. In the eleventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.10–2.56 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with six BiO5 square pyramids and a cornercorner with one BiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.11–2.60 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to four O2- atoms to form corner-sharing BiO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Bi–O bond lengths. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

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Materials Data on Bi12BO20 by Materials Project

BBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.51 Å. Bi+3.08+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.69 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three equivalent Bi+3.08+ atoms.

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Materials Data on CuAgS by Materials Project

AgCuS crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.46 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Cu–S bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three equivalent Cu1+ atoms.

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Materials Data on Ag2WS4 by Materials Project

Ag2WS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. W6+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of W–S bond distances ranging from 2.20–2.24 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.91 Å. In the second Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.46–3.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one W6+ and three Ag1+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one W6+ and two Ag1+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one W6+ and two equivalent Ag1+ atoms.

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Materials Data on BaTiO3 by Materials Project

BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ba–O bond lengths are 2.52 Å. Ti4+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (1.97 Å) and two longer (2.15 Å) Ti–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent O2- atoms to form distorted corner-sharing OBa2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.05 Å) and two longer (2.07 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ti4+ and two equivalent O2- atoms.

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Materials Data on AgPbO2 by Materials Project

AgPbO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Ag–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.19 Å) and four longer (2.31 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OAgPb3 tetrahedra. In the second O2- site, O2- is bonded to one Ag2+ and three Pb2+ atoms to form a mixture of distorted corner and edge-sharing OAgPb3 tetrahedra.

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Materials Data on PbAuO2 by Materials Project

AuPbO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Au2+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.04 Å) Au–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are two shorter (2.23 Å) and four longer (2.34 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are four shorter (2.52 Å) and two longer (2.57 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Au2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra. In the second O2- site, O2- is bonded to one Au2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb3Au tetrahedra.

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Materials Data on CuBiO2 by Materials Project

CuBiO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.24 Å) and four longer (2.51 Å) Bi–O bond lengths. O2- is bonded to one Cu1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCuBi3 tetrahedra.

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Materials Data on LiHPd by Materials Project

LiPdH crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li is bonded in a linear geometry to eight equivalent Pd and two equivalent H atoms. All Li–Pd bond lengths are 2.79 Å. Both Li–H bond lengths are 1.96 Å. Pd is bonded to eight equivalent Li and four equivalent H atoms to form a mixture of face, edge, and corner-sharing PdLi8H4 cuboctahedra. All Pd–H bond lengths are 1.99 Å. H is bonded in a distorted linear geometry to two equivalent Li and four equivalent Pd atoms.

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Materials Data on K2CuO2 by Materials Project

K2CuO2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) K–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.14 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to two equivalent K1+ and two equivalent Cu2+ atoms.

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Materials Data on CdSnP14 by Materials Project

CdSnP14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded in a tetrahedral geometry to four P+0.29- atoms. There are three shorter (2.62 Å) and one longer (2.72 Å) Cd–P bond lengths. Sn2+ is bonded in a distorted square co-planar geometry to four P+0.29- atoms. There are a spread of Sn–P bond distances ranging from 2.71–2.97 Å. There are nine inequivalent P+0.29- sites. In the first P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are a spread of P–P bond distances ranging from 2.21–2.30 Å. In the second P+0.29- site, P+0.29- is bonded to one Cd2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdSnP2 tetrahedra. In the third P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are one shorter (2.21 Å) and one longer (2.23 Å) P–P bond lengths. In the fourth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) P–P bond lengths. In the fifth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. Both P–P bond lengths are 2.22 Å. In the sixth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.20 Å. In the seventh P+0.29- site, P+0.29- is bonded to one Cd2+, one Sn2+, and two equivalent P+0.29- atoms to form distorted corner-sharing PCdSnP2 tetrahedra. In the eighth P+0.29- site, P+0.29- is bonded in a trigonal non-coplanar geometry to three P+0.29- atoms. The P–P bond length is 2.20 Å. In the ninth P+0.29- site, P+0.29- is bonded to one Cd2+, one Sn2+, and two P+0.29- atoms to form distorted corner-sharing PCdSnP2 tetrahedra.

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Materials Data on VAg3HgO4 by Materials Project

VAg3HgO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. V3+ is bonded in a tetrahedral geometry to four O2- atoms. All V–O bond lengths are 1.76 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.47 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.43 Å. In the third Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.49 Å. Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.42–2.53 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the second O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the third O2- site, O2- is bonded to one V3+, two Ag1+, and one Hg2+ atom to form distorted corner-sharing OVAg2Hg tetrahedra. In the fourth O2- site, O2- is bonded to one V3+ and three Ag1+ atoms to form distorted corner-sharing OVAg3 tetrahedra.

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Materials Data on La6Mg(GeS7)2 by Materials Project

La6MgGe2S14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. Mg2+ is bonded in an octahedral geometry to six S2- atoms. All Mg–S bond lengths are 2.64 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.22 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.89–3.13 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.25 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.20 Å) and three longer (2.24 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms.

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Materials Data on Sb2Te3 by Materials Project

Sb2Te3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sb3+ is bonded in a linear geometry to two Te2- atoms. There are one shorter (2.90 Å) and one longer (3.17 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two equivalent Sb3+ and six equivalent Te2- atoms to form a mixture of edge and corner-sharing TeSb2Te6 hexagonal bipyramids. All Te–Te bond lengths are 3.39 Å. In the second Te2- site, Te2- is bonded to one Sb3+ and seven equivalent Te2- atoms to form distorted TeSbTe7 hexagonal bipyramids that share corners with seven TeSb2Te6 hexagonal bipyramids and edges with eighteen equivalent TeSbTe7 hexagonal bipyramids. There are six shorter (3.39 Å) and one longer (3.48 Å) Te–Te bond lengths.

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Materials Data on AlPb3SO11 by Materials Project

AlPb3SO11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.78 Å. In the second Pb site, Pb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.70 Å. In the third Pb site, Pb is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.80 Å. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.53 Å) S–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Pb atoms. In the second O site, O is bonded in a single-bond geometry to three Pb and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pb and one S atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms. In the eighth O site, O is bonded in a 1-coordinate geometry to one Al and two Pb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Al and two Pb atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Al and two Pb atoms.

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Materials Data on Cu11PdN4 by Materials Project

PdCu11N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.74 Å. Both Pd–N bond lengths are 1.90 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–N bond lengths are 1.90 Å. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.71 Å. There is one shorter (1.81 Å) and one longer (1.93 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two equivalent N atoms. All Cu–Cu bond lengths are 2.64 Å. Both Cu–N bond lengths are 1.90 Å. In the fourth Cu site, Cu is bonded in a 8-coordinate geometry to one Pd and seven Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded in a linear geometry to two equivalent Cu atoms. In the second N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.

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Materials Data on Bi12RuO20 by Materials Project

RuBi12O20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ru4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.90 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ru4+ and three equivalent Bi3+ atoms to form distorted corner-sharing OBi3Ru tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.

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