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DOE OSTI2020

Materials Data on SrPuO4 by Materials Project

SrPuO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.54 Å) and two longer (2.59 Å) Sr–O bond lengths. Pu6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (1.97 Å) and six longer (2.33 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Pu6+ atom to form a mixture of distorted corner and edge-sharing OSr3Pu tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Pu6+ atoms to form a mixture of distorted corner and edge-sharing OSrPu3 tetrahedra.

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Materials Data on BaSrI4 by Materials Project

BaSrI4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.61 Å) and two longer (3.63 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.45 Å) and six longer (3.55 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaCaI4 by Materials Project

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoSi4Ni by Materials Project

CoNiSi4 is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co4+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are two shorter (2.30 Å) and six longer (2.32 Å) Co–Si bond lengths. Ni4+ is bonded in a body-centered cubic geometry to eight Si2- atoms. There are six shorter (2.35 Å) and two longer (2.37 Å) Ni–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded to three equivalent Co4+, one Ni4+, and six Si2- atoms to form a mixture of distorted edge, face, and corner-sharing SiCo3Si6Ni tetrahedra. There are three shorter (2.66 Å) and three longer (2.70 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded to one Co4+, three equivalent Ni4+, and three equivalent Si2- atoms to form a mixture of distorted edge, face, and corner-sharing SiCoSi3Ni3 tetrahedra.

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Materials Data on K2UF6 by Materials Project

K2UF6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.71–2.81 Å. U4+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.22 Å) and four longer (2.41 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent K1+ and one U4+ atom to form a mixture of distorted edge and corner-sharing FK3U tetrahedra. In the second F1- site, F1- is bonded to two equivalent K1+ and two equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing FK2U2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ZrUO4 by Materials Project

UO2ZrO2 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.32 Å) and two longer (2.35 Å) U–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.22 Å) and six longer (2.28 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent U4+ and one Zr4+ atom to form a mixture of edge and corner-sharing OZrU3 tetrahedra. In the second O2- site, O2- is bonded to one U4+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr3U tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on BaSnF4 by Materials Project

BaSnF4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are six shorter (2.68 Å) and two longer (2.72 Å) Ba–F bond lengths. Sn2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are two shorter (2.51 Å) and six longer (2.61 Å) Sn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Ba2+ and one Sn2+ atom to form a mixture of edge and corner-sharing FBa3Sn tetrahedra. In the second F1- site, F1- is bonded to one Ba2+ and three equivalent Sn2+ atoms to form a mixture of edge and corner-sharing FBaSn3 tetrahedra.

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Materials Data on TaVH4 by Materials Project

TaVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to eight H atoms. There is six shorter (1.93 Å) and two longer (1.97 Å) Ta–H bond length. V is bonded in a body-centered cubic geometry to eight H atoms. There is two shorter (1.81 Å) and six longer (1.88 Å) V–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Ta and one V atom to form a mixture of edge and corner-sharing HTa3V tetrahedra. In the second H site, H is bonded to one Ta and three equivalent V atoms to form a mixture of edge and corner-sharing HTaV3 tetrahedra.

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Materials Data on TiVH4 by Materials Project

TiVH4 is Fluorite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is six shorter (1.89 Å) and two longer (1.92 Å) Ti–H bond length. V2+ is bonded in a body-centered cubic geometry to eight H1- atoms. There is two shorter (1.82 Å) and six longer (1.86 Å) V–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to three equivalent Ti2+ and one V2+ atom to form a mixture of edge and corner-sharing HTi3V tetrahedra. In the second H1- site, H1- is bonded to one Ti2+ and three equivalent V2+ atoms to form a mixture of edge and corner-sharing HTiV3 tetrahedra.

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Materials Data on Ce2ZrO6 by Materials Project

Ce2ZrO6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm 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 2.34–2.37 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.24 Å) and four longer (2.29 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ce4+ and one Zr4+ atom to form a mixture of corner and edge-sharing OCe3Zr tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OCe2Zr2 tetrahedra.

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Materials Data on CeSnO4 by Materials Project

CeSnO4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.33 Å) and two longer (2.44 Å) Ce–O bond lengths. Sn4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.27 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ce4+ and one Sn4+ atom to form a mixture of corner and edge-sharing OCe3Sn tetrahedra. In the second O2- site, O2- is bonded to one Ce4+ and three equivalent Sn4+ atoms to form a mixture of corner and edge-sharing OCeSn3 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on RbIn5S8 by Materials Project

RbIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.43 Å) and four longer (3.80 Å) Rb–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–S bond distances ranging from 2.60–2.81 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.48–3.17 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.64 Å) and four longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five In3+ atoms.

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Materials Data on KIn5S8 by Materials Project

KIn5S8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (3.32 Å) and four longer (3.78 Å) K–S bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of In–S bond distances ranging from 2.60–2.80 Å. In the second In3+ site, In3+ is bonded in a 4-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.23 Å. In the third In3+ site, In3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.65 Å) and two longer (2.67 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three In3+ atoms. In the third S2- site, S2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing SIn4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to five In3+ atoms.

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Materials Data on Nd3U2O10 by Materials Project

U2Nd3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.51 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.48 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.46 Å) Nd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+5.50+ and two equivalent Nd3+ atoms to form a mixture of edge and corner-sharing ONd2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.50+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.50+ and three Nd3+ atoms to form a mixture of edge and corner-sharing ONd3U tetrahedra.

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Materials Data on La3U2O10 by Materials Project

U2La3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U+5.50+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.15–2.57 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.53 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) La–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent U+5.50+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2U2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent U+5.50+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing OLa2U2 tetrahedra. In the third O2- site, O2- is bonded to one U+5.50+ and three La3+ atoms to form a mixture of distorted edge and corner-sharing OLa3U tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2V3Ni2AgO12 by Materials Project

AgCa2Ni2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.57 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.74 Å) and two longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.75 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six VO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Ni–O bond lengths. Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.62 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Ni2+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca2V3Co2AgO12 by Materials Project

AgCa2Co2V3O12 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.58 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There is two shorter (1.75 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–O bond lengths are 1.76 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.11 Å. Ag1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.63 Å) Ag–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Co2+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one V5+, one Co2+, and one Ag1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TlIn5Se8 by Materials Project

TlIn5Se8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tl1+ is bonded in a distorted body-centered cubic geometry to eight Se2- atoms. There are four shorter (3.38 Å) and four longer (3.97 Å) Tl–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form distorted InSe4 tetrahedra that share corners with three equivalent InSe6 octahedra, corners with two equivalent InSe4 tetrahedra, and edges with two equivalent InSe6 octahedra. The corner-sharing octahedra tilt angles range from 68–80°. There are a spread of In–Se bond distances ranging from 2.58–2.68 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with three equivalent InSe4 tetrahedra, and edges with four equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of In–Se bond distances ranging from 2.73–3.18 Å. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent InSe4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.80 Å) and two longer (2.84 Å) In–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Tl1+ and three In3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms.

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