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DOE OSTI2020

Materials Data on SnAsPd6 by Materials Project

Pd6SnAs crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sn, and three equivalent As atoms. There are one shorter (2.74 Å) and three longer (2.84 Å) Pd–Pd bond lengths. The Pd–Sn bond length is 2.86 Å. All Pd–As bond lengths are 2.72 Å. In the second Pd site, Pd is bonded in a distorted body-centered cubic geometry to four equivalent Pd, three equivalent Sn, and one As atom. There are three shorter (2.69 Å) and one longer (2.77 Å) Pd–Pd bond lengths. All Pd–Sn bond lengths are 2.81 Å. The Pd–As bond length is 2.60 Å. In the third Pd site, Pd is bonded in a 11-coordinate geometry to eight Pd and three equivalent Sn atoms. All Pd–Sn bond lengths are 3.12 Å. Sn is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. As is bonded in a body-centered cubic geometry to eight Pd atoms.

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Materials Data on Mg4Sn6Pt5 by Materials Project

Mg4Pt5Sn6 is half-Heusler-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Pt and six Sn atoms. There are three shorter (2.77 Å) and one longer (2.82 Å) Mg–Pt bond lengths. There are three shorter (3.15 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are one shorter (2.75 Å) and three longer (2.77 Å) Mg–Pt bond lengths. There are three shorter (3.18 Å) and three longer (3.20 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Pt and six Sn atoms to form a mixture of distorted corner and face-sharing MgSn6Pt4 tetrahedra. There are three shorter (2.76 Å) and one longer (2.78 Å) Mg–Pt bond lengths. There are three shorter (3.20 Å) and three longer (3.21 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded to four Pt and six Sn atoms to form distorted MgSn6Pt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra, corners with three equivalent SnPt4 tetrahedra, and faces with nine MgSn6Pt4 tetrahedra. There are one shorter (2.74 Å) and three longer (2.78 Å) Mg–Pt bond lengths. All Mg–Sn bond lengths are 3.16 Å. There are five inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to three equivalent Mg and five Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.78 Å. In the third Pt site, Pt is bonded in a body-centered cubic geometry to one Mg and seven Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.76–2.87 Å. In the fourth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.70 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the fifth Pt site, Pt is bonded in a body-centered cubic geometry to four Mg and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.77 Å) Pt–Sn bond lengths. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Mg and four Pt atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to six Mg and four Pt atoms. In the sixth Sn site, Sn is bonded to four Pt atoms to form SnPt4 tetrahedra that share corners with three equivalent MgSn6Pt4 tetrahedra and corners with six equivalent SnPt4 tetrahedra.

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Materials Data on KBiF4 by Materials Project

KBiF4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.56 Å) and six longer (2.80 Å) K–F bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.37 Å) and two longer (2.56 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent K1+ atoms to form FK4 tetrahedra that share corners with sixteen FK4 tetrahedra and edges with six equivalent FK2Bi2 tetrahedra. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FK2Bi2 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing FBi4 tetrahedra.

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Materials Data on RbBiF4 by Materials Project

RbBiF4 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.61 Å) and six longer (2.90 Å) Rb–F bond lengths. Bi3+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are six shorter (2.38 Å) and two longer (2.61 Å) Bi–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to four equivalent Rb1+ atoms to form corner-sharing FRb4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Bi3+ atoms to form distorted corner-sharing FBi4 tetrahedra.

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Materials Data on CsAg5Te3 by Materials Project

CsAg5Te3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Cs1+ is bonded in a body-centered cubic geometry to eight Te2- atoms. There are four shorter (3.96 Å) and four longer (3.98 Å) Cs–Te bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent Ag1+ and four Te2- atoms to form distorted face-sharing AgAg4Te4 tetrahedra. All Ag–Ag bond lengths are 3.20 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Ag1+ and three equivalent Te2- atoms. There are one shorter (2.93 Å) and two longer (3.18 Å) Ag–Ag bond lengths. There are one shorter (2.82 Å) and two longer (2.94 Å) Ag–Te bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+ and four Te2- atoms. There are a spread of Ag–Te bond distances ranging from 2.79–3.05 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and seven Ag1+ atoms.

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Materials Data on BaSr4Cl10 by Materials Project

BaSr4Cl10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.06 Å) and four longer (3.07 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.07 Å) and four longer (3.08 Å) Sr–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClBa2Sr2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra.

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Materials Data on La4Pr(CoP)10 by Materials Project

PrLa4(CoP)10 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Pr–P bond lengths are 3.12 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight P3- atoms. There are four shorter (3.14 Å) and four longer (3.15 Å) La–P bond lengths. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight P3- atoms. There are four shorter (3.13 Å) and four longer (3.14 Å) La–P bond lengths. There are three inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. There are two shorter (2.22 Å) and two longer (2.23 Å) Co–P bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded to four P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. In the third Co+1.50+ site, Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.22 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the third P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Co+1.50+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co+1.50+ atoms.

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Materials Data on BaSr4(FeO2)5 by Materials Project

BaSr4(FeO2)5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.65 Å) and four longer (2.69 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.69 Å) Sr–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form a mixture of distorted edge, corner, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of edge, corner, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on CeZrO4 by Materials Project

CeZrO4 is Fluorite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.36 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.25 Å) and two longer (2.30 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six equivalent OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

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Materials Data on K2Zn3GeAs4 by Materials Project

K2Zn3GeAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.54–3.63 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.64 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Ge–As bond lengths are 2.54 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+, three Zn2+, and one Ge4+ atom.

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Materials Data on K2Zn3SiAs4 by Materials Project

K2Zn3SiAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of K–As bond distances ranging from 3.48–3.66 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent SiAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.67 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent SiAs4 tetrahedra. All Zn–As bond lengths are 2.56 Å. Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Si–As bond lengths are 2.44 Å. As3- is bonded in a 8-coordinate geometry to four equivalent K1+, three Zn2+, and one Si4+ atom.

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Materials Data on Ce4UO10 by Materials Project

UCe4O10 is Fluorite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All U–O bond lengths are 2.31 Å. There are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.44 Å) Ce–O bond lengths. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.38 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U6+ and two equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe2U2 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.50+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

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Materials Data on Ce2ZrO6 by Materials Project

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.35 Å) and one longer (2.40 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.18 Å) and six longer (2.29 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ce4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCeZr3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OCe3Zr tetrahedra. In the third O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCeZr3 tetrahedra and edges with six OCe3Zr tetrahedra.

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Materials Data on Rb2Zn3GeAs4 by Materials Project

Rb2Zn3GeAs4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. There are a spread of Rb–As bond distances ranging from 3.63–3.71 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Zn–As bond lengths are 2.63 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.59 Å. In the third Zn2+ site, Zn2+ is bonded to four equivalent As3- atoms to form ZnAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with two equivalent GeAs4 tetrahedra. All Zn–As bond lengths are 2.58 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent ZnAs4 tetrahedra and edges with four ZnAs4 tetrahedra. All Ge–As bond lengths are 2.54 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Rb1+, three Zn2+, and one Ge4+ atom.

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Materials Data on Y3Sn4BiO14 by Materials Project

Y3Sn4BiO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Sn–O bond lengths are 2.08 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.57 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form OY3Bi tetrahedra that share corners with ten OY3Bi tetrahedra and edges with three equivalent OY2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Sn4+, and one Bi3+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OY2Sn2 tetrahedra.

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Materials Data on CeTh2O6 by Materials Project

Th2CeO6 is Fluorite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.42 Å) and one longer (2.45 Å) Th–O bond lengths. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.37 Å) and six longer (2.40 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Th4+ and one Ce4+ atom to form OCeTh3 tetrahedra that share corners with sixteen OCeTh3 tetrahedra and edges with six OCe3Th 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. In the third O2- site, O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

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Materials Data on KCr20O40 by Materials Project

KCr20O40 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.97 Å. There are three inequivalent Cr+3.95+ sites. In the first Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the second Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. In the third Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.95+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Cr+3.95+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.95+ atoms.

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Materials Data on CaBi2(CO4)2 by Materials Project

CaBi2O2(CO3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.50 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. Bi3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and four equivalent Bi3+ atoms.

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