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DOE OSTI2020

Materials Data on SmVO4 by Materials Project

SmVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.50 Å) Sm–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one V5+ atom.

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Materials Data on LuCrO4 by Materials Project

LuCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.26 Å) and four longer (2.40 Å) Lu–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Lu3+ and one Cr5+ atom.

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Materials Data on KInBr4 by Materials Project

KInBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.50–3.60 Å. In3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) In–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one In3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one In3+ atom.

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Materials Data on NaClO4 by Materials Project

NaClO4 is Zircon-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.74 Å. There are two inequivalent O sites. In the first O site, 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. In the second O site, O is bonded in a 2-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 O atoms.

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Materials Data on BaZnCl4 by Materials Project

BaZnCl4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.26 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Zn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom.

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Materials Data on BaZnCl4 by Materials Project

BaZnCl4 is Zircon-like structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.21–3.25 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.29 Å) and two longer (2.31 Å) Zn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Zn2+ atom.

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Materials Data on KTlBr4 by Materials Project

KTlBr4 is Zircon-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.49–3.58 Å. Tl3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Tl–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Tl3+ atom.

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Materials Data on LuPO4 by Materials Project

LuPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.27 Å) and four longer (2.34 Å) Lu–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 Lu3+ 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 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 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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Materials Data on HfSiO4 by Materials Project

HfSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.13 Å) and four longer (2.27 Å) Hf–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.64 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Hf4+ and one Si4+ atom.

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