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At least 1,279 records · Page 71
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DOE OSTI2020

Materials Data on PrSbO4 by Materials Project

PrSbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.92 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Pr3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OPr3Sb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Pr3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSbO4 by Materials Project

NdSbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.91 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Nd3+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing ONd3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Nd3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Nd3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSbO4 by Materials Project

SmSbO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.90 Å. Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OSm3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sm3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sm3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSnPt by Materials Project

LaPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.14 Å) and one longer (3.20 Å) La–Pt bond lengths. There are two shorter (3.35 Å) and four longer (3.49 Å) La–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.96 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent La and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCu5Sn by Materials Project

ThCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Th–Cu bond distances ranging from 2.88–3.34 Å. There are a spread of Th–Sn bond distances ranging from 3.31–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th, five Cu, and three equivalent Sn atoms. There are two shorter (2.59 Å) and one longer (3.07 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and two longer (3.08 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.83 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, eight Cu, and one Sn atom. Both Cu–Cu bond lengths are 2.91 Å. The Cu–Sn bond length is 2.86 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInIr by Materials Project

HoIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.04 Å) Ho–Ir bond lengths. There are two shorter (3.21 Å) and four longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Ir–In bond lengths are 2.77 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Ir–In bond lengths are 2.83 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrF6 by Materials Project

K2ZrF6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.98 Å. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.27 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Zr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ThF6 by Materials Project

Rb2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.81 Å) and six longer (3.03 Å) Rb–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 Å) and six longer (2.47 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Rb1+ and two equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing FRb2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pt3S4 by Materials Project

Cs2Pt3S4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.75–3.94 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.38 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2GeO4 by Materials Project

Hg2GeO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.81 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HfF6 by Materials Project

K2HfF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.18 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Hf–F bond distances ranging from 2.05–2.23 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Hf4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Hf4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmNbO4 by Materials Project

SmNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.40–2.47 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.58 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2UF6 by Materials Project

Na2UF6 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Na–F bond distances ranging from 2.34–2.89 Å. U4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.25 Å) and six longer (2.40 Å) U–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent Na1+ and two equivalent U4+ atoms to form a mixture of distorted edge and corner-sharing FNa2U2 tetrahedra. In the second F1- site, F1- is bonded in a 3-coordinate geometry to four equivalent Na1+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ThF6 by Materials Project

K2ThF6 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.65 Å) and six longer (2.92 Å) K–F bond lengths. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.30 Å) and six longer (2.46 Å) Th–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to two equivalent K1+ and two equivalent Th4+ atoms to form a mixture of corner and edge-sharing FK2Th2 tetrahedra. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Th4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr(SeO4)2 by Materials Project

KPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ni3Se4 by Materials Project

Cs2Ni3Se4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.08 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.35 Å. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Ni–Se bond lengths are 2.34 Å. Se2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Pt3Se4 by Materials Project

Cs2Pt3Se4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.87–4.08 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Cs1+ and three Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Pd3Se4 by Materials Project

K2Pd3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.61–3.76 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.49 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Pd2+ atoms.

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