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At least 973 records · Page 54
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DOE OSTI2020

Materials Data on CuBi2Se3O11 by Materials Project

CuBi2Se3O11 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.77–2.28 Å. Bi5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.73 Å. There are two inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.76 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi5+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded to four equivalent Bi5+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi5+ and one Se+3.33+ atom.

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Materials Data on MnO3 by Materials Project

MnO3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There is two shorter (1.84 Å) and four longer (2.12 Å) Mn–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Mn atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Mn and one O atom. The O–O bond length is 1.37 Å.

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Materials Data on Bi3PbWClO8 by Materials Project

PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of W–O bond distances ranging from 1.85–2.02 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.97 Å) Pb–O bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.85 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.27 Å. All Bi–Cl bond lengths are 3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.22 Å. All Bi–Cl bond lengths are 3.53 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. Cl1- is bonded in a 8-coordinate geometry to eight Bi3+ atoms.

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Materials Data on WO3 by Materials Project

WO3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of W–O bond distances ranging from 1.85–2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.

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Materials Data on FeHO2 by Materials Project

FeOOH crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Fe3+ and one H1+ atom.

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Materials Data on In2S3 by Materials Project

In2S3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. In3+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.41–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms.

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Materials Data on CrAgO2 by Materials Project

AgCrO2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Cr–O bond lengths. Ag1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are one shorter (2.19 Å) and three longer (2.60 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr3+ and one Ag1+ atom to form distorted corner-sharing OCr3Ag tetrahedra. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ag1+ atoms.

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Materials Data on NaCdCuSe2 by Materials Project

NaCuCdSe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five Se2- atoms to form edge-sharing NaSe5 square pyramids. There are a spread of Na–Se bond distances ranging from 3.00–3.08 Å. Cu1+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Cu–Se bond lengths. Cd2+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Na1+, two equivalent Cu1+, and one Cd2+ atom to form SeNa3CdCu2 octahedra that share corners with seven equivalent SeNa2CdCu2 square pyramids, edges with four equivalent SeNa3CdCu2 octahedra, and edges with two equivalent SeNa2CdCu2 square pyramids. In the second Se2- site, Se2- is bonded to two equivalent Na1+, two equivalent Cu1+, and one Cd2+ atom to form SeNa2CdCu2 square pyramids that share corners with seven equivalent SeNa3CdCu2 octahedra, edges with two equivalent SeNa3CdCu2 octahedra, and edges with two equivalent SeNa2CdCu2 square pyramids. The corner-sharing octahedra tilt angles range from 1–77°.

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Materials Data on RbI4N3 by Materials Project

RbN3I4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to six I1- atoms to form corner-sharing RbI6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.07 Å) and two longer (3.84 Å) Rb–I bond lengths. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a rectangular see-saw-like geometry to four equivalent I1- atoms. All N–I bond lengths are 3.07 Å. In the second N1+ site, N1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All N–I bond lengths are 3.07 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two equivalent N1+ atoms. In the second I1- site, I1- is bonded to one Rb1+ and four equivalent N1+ atoms to form a mixture of corner and edge-sharing IRbN4 square pyramids.

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Materials Data on Bi3PbWClO8 by Materials Project

PbBi3WO8Cl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–O bond distances ranging from 1.88–1.99 Å. Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Pb–O bond lengths are 2.35 Å. All Pb–Cl bond lengths are 3.62 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.29 Å) and four longer (3.00 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.88 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–Cl bond lengths are 3.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi2Pb2 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W6+ and four equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. Cl1- is bonded in a 8-coordinate geometry to four equivalent Pb2+ and four equivalent Bi3+ atoms.

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Materials Data on NaLa2TaTi2O10 by Materials Project

NaLa2Ti2TaO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.38 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.82 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.11 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ti–O bond distances ranging from 1.86–2.06 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.69–2.04 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.79–2.35 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Ta5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two equivalent Ti4+ atoms.

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Materials Data on AlOF3 by Materials Project

AlOF3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.78 Å) and four longer (1.98 Å) Al–F bond length. O is bonded in a square co-planar geometry to four equivalent F atoms. All O–F bond lengths are 1.98 Å. There are two inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Al atoms. In the second F site, F is bonded in a linear geometry to two equivalent Al and two equivalent O atoms.

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Materials Data on MnTlF4 by Materials Project

MnTlF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–F bond distances ranging from 1.88–2.19 Å. Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.74–3.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Mn3+ and two equivalent Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Mn3+ and one Tl1+ atom.

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Materials Data on TiCu2N3 by Materials Project

TiCu2N3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to six N3- atoms to form corner-sharing TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ti–N bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four N3- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Cu–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a square co-planar geometry to two equivalent Ti4+ and two equivalent Cu+2.50+ atoms. In the second N3- site, N3- is bonded to two equivalent Ti4+ and four equivalent Cu+2.50+ atoms to form corner-sharing NTi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on MnF3 by Materials Project

MnF3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are a spread of Mn–F bond distances ranging from 1.85–2.10 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms.

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Materials Data on SnI3 by Materials Project

SnI3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sn3+ is bonded to six I1- atoms to form corner-sharing SnI6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are two shorter (2.98 Å) and four longer (3.05 Å) Sn–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent Sn3+ atoms. In the second I1- site, I1- is bonded in a bent 150 degrees geometry to two equivalent Sn3+ atoms.

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Materials Data on CaNCl3 by Materials Project

CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

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Materials Data on MgCu2O3 by Materials Project

MgCu2O3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.93 Å) and four longer (2.11 Å) Mg–O bond lengths. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.11 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 Mg2+ and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Cu2+ atoms to form corner-sharing OMg2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.

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