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At least 199 records · Page 11
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DOE OSTI2020

Materials Data on AgIO4 by Materials Project

AgIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.59 Å) and four longer (2.62 Å) Ag–O bond lengths. O2- is bonded in a 3-coordinate geometry to two equivalent Ag3+ and one I5+ atom. The O–I bond length is 1.82 Å. I5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms.

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Materials Data on Tb2Se2O7 by Materials Project

Tb2Se2O7 is Zircon-like structured and crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom.

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Materials Data on CaSO4 by Materials Project

CaSO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ca2+ is bonded to eight equivalent O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four equivalent SO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are four shorter (2.41 Å) and four longer (2.57 Å) Ca–O bond lengths. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

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Materials Data on YPS4 by Materials Project

YPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Y–S bond lengths. In the second Y3+ site, Y3+ is bonded to eight S2- atoms to form distorted YS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.91 Å) and four longer (2.92 Å) Y–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YS8 hexagonal bipyramids. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Y3+ and one P5+ atom.

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Materials Data on TbAsO4 by Materials Project

TbAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.44 Å) Tb–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.72 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one As5+ atom.

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Materials Data on NdPS4 by Materials Project

NdPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.93 Å) and four longer (3.05 Å) Nd–S bond lengths. In the second Nd3+ site, Nd3+ is bonded to eight S2- atoms to form distorted NdS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.96 Å) and four longer (3.01 Å) Nd–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent NdS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Nd3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Nd3+ and one P5+ atom.

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Materials Data on LiYF4 by Materials Project

LiYF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.93 Å. Y3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.27 Å) and four longer (2.33 Å) Y–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms.

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Materials Data on NaClO4 by Materials Project

NaClO4 is Zircon-like structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.55 Å) and four longer (2.71 Å) Na–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four equivalent O atoms.

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Materials Data on SmPS4 by Materials Project

SmPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.89 Å) and four longer (3.03 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded to eight S2- atoms to form distorted SmS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.94 Å) and four longer (2.97 Å) Sm–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent SmS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Sm3+ and one P5+ atom.

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Materials Data on NdNbO4 by Materials Project

NdNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/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 2.45–2.49 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom.

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Materials Data on PrPS4 by Materials Project

PrPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.07 Å) Pr–S bond lengths. In the second Pr3+ site, Pr3+ is bonded to eight S2- atoms to form distorted PrS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.03 Å) Pr–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent PrS8 hexagonal bipyramids. All P–S bond lengths are 2.05 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one P5+ atom.

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Materials Data on ErPO4 by Materials Project

ErPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.37 Å) Er–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one P5+ atom.

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Materials Data on HoPO4 by Materials Project

HoPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.38 Å) Ho–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ho3+ and one P5+ atom.

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Materials Data on USiO4 by Materials Project

USiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.45 Å) U–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.65 Å. O2- is bonded in a 1-coordinate geometry to two equivalent U4+ and one Si4+ atom.

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Materials Data on YbPO4 by Materials Project

YbPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.46 Å) Yb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Yb3+ and one P5+ atom.

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Materials Data on ScPO4 by Materials Project

ScPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.19 Å) and four longer (2.27 Å) Sc–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sc3+ and one P5+ atom.

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Materials Data on TbPO4 by Materials Project

TbPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.40 Å) Tb–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one P5+ atom.

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Materials Data on CaSO4 by Materials Project

CaSO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.59 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ atom.

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