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At least 883 records · Page 49
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DOE OSTI2020

Materials Data on ZrPbS3 by Materials Project

ZrPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.62 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Zr4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Zr4+ and four equivalent Pb2+ atoms.

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Materials Data on Ga2PbO4 by Materials Project

PbGa2O4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Pb2+ atom.

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Materials Data on Al2PbO4 by Materials Project

PbAl2O4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Al3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Al3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfPbS3 by Materials Project

PbHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.51–2.60 Å. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+ and four equivalent Pb2+ atoms.

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DOE OSTI2020

Materials Data on HfPbO3 by Materials Project

PbHfO3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of Hf–O bond distances ranging from 2.05–2.17 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–2.96 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and two Pb2+ atoms.

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Materials Data on NaIO3 by Materials Project

NaIO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Na–O bond distances ranging from 2.43–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms.

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Materials Data on TlFeI3 by Materials Project

TlFeI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six I1- atoms to form edge-sharing FeI6 octahedra. There are a spread of Fe–I bond distances ranging from 2.61–2.69 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.51–3.89 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.

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Materials Data on LiYb2Cl5 by Materials Project

LiYb2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. Yb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.72–3.11 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Yb2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Yb2+ atoms to form distorted edge-sharing ClYb4 tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent Yb2+ atoms.

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Materials Data on MnTlI3 by Materials Project

TlMnI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mn2+ is bonded to six I1- atoms to form edge-sharing MnI6 octahedra. There are a spread of Mn–I bond distances ranging from 2.81–2.98 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.60–3.79 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Mn2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Mn2+ and four equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Mn2+ and three equivalent Tl1+ atoms.

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Materials Data on TaBi4ClO8 by Materials Project

Bi4TaO8Cl crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ta–O bond distances ranging from 1.91–2.12 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are three shorter (2.23 Å) and one longer (2.32 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 3.35–3.55 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ and one Bi3+ atom. Cl1- is bonded in a 8-coordinate geometry to eight equivalent Bi3+ atoms.

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Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.46–1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

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Materials Data on CuCO3 by Materials Project

CuCO3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu2+ is bonded to five O2- atoms to form edge-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.22 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.33 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom.

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Materials Data on TlCdI3 by Materials Project

TlCdI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. There are a spread of Cd–I bond distances ranging from 2.92–3.09 Å. Tl1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Tl–I bond distances ranging from 3.55–3.86 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cd2+ and one Tl1+ atom. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

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Materials Data on ReBiO4 by Materials Project

BiReO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Re5+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Re–O bond distances ranging from 1.89–2.05 Å. Bi3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are two shorter (2.29 Å) and four longer (2.44 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Re5+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OReBi3 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Re5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Re5+ atoms.

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Materials Data on LiDy2Cl5 by Materials Project

LiDy2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Cl bond distances ranging from 2.40–2.85 Å. Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.59–3.10 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Li and three equivalent Dy atoms to form distorted ClLiDy3 tetrahedra that share corners with three equivalent ClLiDy3 tetrahedra, corners with twelve ClDy4 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with two ClDy4 trigonal pyramids. In the second Cl site, Cl is bonded to four equivalent Dy atoms to form distorted ClDy4 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with four equivalent ClLi2Dy2 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with four ClDy4 trigonal pyramids. In the third Cl site, Cl is bonded to two equivalent Li and two equivalent Dy atoms to form distorted ClLi2Dy2 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with six ClDy4 trigonal pyramids, an edgeedge with one ClLiDy3 tetrahedra, and edges with three ClDy4 trigonal pyramids.

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Materials Data on La2Be2O5 by Materials Project

La2Be2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.70 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Be2+ and four equivalent La3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent La3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Be2+ and four equivalent La3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCdCl3 by Materials Project

TlCdCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.57–2.75 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.28–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TlCdBr3 by Materials Project

CdTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six Br1- atoms to form edge-sharing CdBr6 octahedra. There are a spread of Cd–Br bond distances ranging from 2.72–2.88 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.42–3.63 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cd2+ and one Tl1+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cd2+ and three equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to one Cd2+ and four equivalent Tl1+ atoms.

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