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Materials Data on Ce9GdO20 by Materials Project

GdCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Gd–O bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.36 Å) and four longer (2.37 Å) Ce–O bond lengths. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Gd tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the third O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to one Gd and three Ce atoms to form OCe3Gd tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Gd tetrahedra. In the ninth O site, O is bonded to four Ce atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the tenth O site, O is bonded to one Gd and three Ce atoms to form a mixture of edge and corner-sharing OCe3Gd tetrahedra.

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Materials Data on Ce9SmO20 by Materials Project

SmCe9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight O atoms. All Sm–O bond lengths are 2.42 Å. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.38 Å. In the second Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the third Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. In the fourth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. In the fifth Ce site, Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.37 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the third O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the fourth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the fifth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the sixth O site, O is bonded to four Ce atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the seventh O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra. In the eighth O site, O is bonded to one Sm and three Ce atoms to form OCe3Sm tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six OCe3Sm tetrahedra. In the ninth O site, O is bonded to one Sm and three Ce atoms to form a mixture of corner and edge-sharing OCe3Sm tetrahedra. In the tenth O site, O is bonded to four Ce atoms to form a mixture of corner and edge-sharing OCe4 tetrahedra.

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Materials Data on NiP8W by Materials Project

WNiP8 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. W6+ is bonded in a body-centered cubic geometry to eight P1- atoms. There are two shorter (2.51 Å) and six longer (2.54 Å) W–P bond lengths. Ni2+ is bonded to six equivalent P1- atoms to form NiP6 octahedra that share corners with six equivalent PP3W tetrahedra. All Ni–P bond lengths are 2.31 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to one W6+ and three equivalent P1- atoms to form distorted PP3W tetrahedra that share corners with three equivalent NiP6 octahedra and a cornercorner with one PP3W tetrahedra. The corner-sharing octahedral tilt angles are 75°. All P–P bond lengths are 2.25 Å. In the second P1- site, P1- is bonded in a 4-coordinate geometry to one W6+, one Ni2+, and two P1- atoms. The P–P bond length is 2.23 Å.

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Materials Data on SrCu2O3 by Materials Project

SrCu2O3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.71 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.99 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Cu2+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share corners with five equivalent OSr4Cu2 octahedra, corners with six equivalent OSr2Cu3 trigonal bipyramids, edges with three equivalent OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form distorted OSr4Cu2 octahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with ten equivalent OSr2Cu3 trigonal bipyramids, edges with four equivalent OSr4Cu2 octahedra, and faces with four equivalent OSr2Cu3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°.

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Materials Data on Cs2Li3GaO4 by Materials Project

Cs2Li3GaO4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Cs–O bond distances ranging from 3.26–3.34 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent GaO4 tetrahedra. All Li–O bond lengths are 2.02 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Ga–O bond lengths are 1.90 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Cs1+, three Li1+, and one Ga3+ atom.

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Materials Data on Rb2Li3GaO4 by Materials Project

Rb2Li3GaO4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 3.15–3.21 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, an edgeedge with one GaO4 tetrahedra, and edges with three LiO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with two equivalent GaO4 tetrahedra. All Li–O bond lengths are 2.00 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and edges with four LiO4 tetrahedra. All Ga–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, three Li1+, and one Ga3+ atom.

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Materials Data on RbLiMn3O4 by Materials Project

RbLiMn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.18 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.34 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO4 tetrahedra, corners with six MnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are one shorter (2.08 Å) and three longer (2.09 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.07–2.26 Å. In the third Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, corners with two equivalent MnO4 trigonal pyramids, and edges with two equivalent MnO4 trigonal pyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and four Mn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Rb1+, two equivalent Li1+, and two Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Li1+, and three Mn2+ atoms.

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Materials Data on KLiZn3O4 by Materials Project

KLiZn3O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.99 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with six ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with six ZnO4 trigonal pyramids, and edges with two equivalent LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.26 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 trigonal pyramids that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, corners with two equivalent ZnO4 trigonal pyramids, and edges with two equivalent ZnO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and three Zn2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and four Zn2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and three Zn2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Li1+, and two Zn2+ atoms.

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Materials Data on Ce2ThO6 by Materials Project

ThCe2O6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Th–O bond lengths are 2.41 Å. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.39 Å) Ce–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Th4+ and two equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe2Th2 tetrahedra. In the second O2- site, O2- is bonded to one Th4+ and three equivalent Ce4+ atoms to form a mixture of edge and corner-sharing OCe3Th tetrahedra.

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Materials Data on Ce4SmO10 by Materials Project

SmCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Sm–O bond lengths are 2.41 Å. Ce is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.35–2.38 Å. There are two inequivalent O sites. In the first O site, O is bonded to four equivalent Ce atoms to form OCe4 tetrahedra that share corners with sixteen equivalent OCe3Sm tetrahedra and edges with six OCe4 tetrahedra. In the second O site, O is bonded to one Sm and three equivalent Ce atoms to form a mixture of edge and corner-sharing OCe3Sm tetrahedra.

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Materials Data on Mg6VH16 by Materials Project

Mg6VH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.95 Å) and four longer (2.13 Å) Mg–H bond lengths. V2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All V–H bond lengths are 1.78 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing HMg3V tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

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Materials Data on Mg6TiH16 by Materials Project

Mg6TiH16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a distorted body-centered cubic geometry to eight H+0.88- atoms. There are four shorter (1.97 Å) and four longer (2.13 Å) Mg–H bond lengths. Ti2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.88- atoms. All Ti–H bond lengths are 1.85 Å. There are two inequivalent H+0.88- sites. In the first H+0.88- site, H+0.88- is bonded to three equivalent Mg2+ and one Ti2+ atom to form a mixture of edge and corner-sharing HMg3Ti tetrahedra. In the second H+0.88- site, H+0.88- is bonded in a trigonal planar geometry to three equivalent Mg2+ atoms.

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Materials Data on Rb2LaNb2ClO7 by Materials Project

(Rb2Cl)LaNb2O7 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to four equivalent O2- and four equivalent Cl1- atoms. All Rb–O bond lengths are 3.13 Å. All Rb–Cl bond lengths are 3.44 Å. La3+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are eight shorter (2.72 Å) and four longer (2.78 Å) La–O bond lengths. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.32 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded to four equivalent La3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge and corner-sharing OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a distorted body-centered cubic geometry to eight equivalent Rb1+ atoms.

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Materials Data on Ba(Cu2P)4 by Materials Project

Ba(Cu2P)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ba–P bond lengths are 3.42 Å. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.27–2.60 Å. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to three equivalent P3- atoms. There are one shorter (2.32 Å) and two longer (2.36 Å) Cu–P bond lengths. P3- is bonded in a 9-coordinate geometry to two equivalent Ba2+ and seven Cu+1.25+ atoms.

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Materials Data on KGa(Te3O7)2 by Materials Project

KGa(Te3O7)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.81 Å) and two longer (2.83 Å) K–O bond lengths. Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 2.01 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one Te4+ atom. In the third O2- site, O2- is bonded to one K1+ and three equivalent Te4+ atoms to form distorted corner-sharing OKTe3 trigonal pyramids.

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Materials Data on RbNa3Li12Ti4O16 by Materials Project

RbNa3Li12Ti4O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Rb–O bond lengths are 2.95 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Na–O bond lengths are 2.81 Å. In the second Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.82 Å) Na–O bond lengths. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. There are one shorter (1.97 Å) and three longer (2.05 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent TiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one TiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent LiO4 trigonal pyramids, and edges with two equivalent LiO4 trigonal pyramids. All Ti–O bond lengths are 1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, three Li1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, one Na1+, three Li1+, and one Ti4+ atom. In the third O2- site, O2- is bonded to two equivalent Na1+, three Li1+, and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa2Li3Ti octahedra. The corner-sharing octahedral tilt angles are 67°.

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Materials Data on CeZr3O8 by Materials Project

CeZr3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.28–2.39 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.67 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ce4+ and three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms.

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Materials Data on CsCu5S3 by Materials Project

CsCu5S3 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.46–3.65 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.40 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.24 Å) and one longer (2.31 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.40 Å. In the fifth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and four Cu1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Cu1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and five Cu1+ atoms.

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