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At least 181 records · Page 10
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DOE OSTI2020

Materials Data on CaMoO4 by Materials Project

CaMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.51 Å) Ca–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Mo6+ 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 CaWO4 by Materials Project

CaWO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.51 Å) Ca–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one W6+ atom.

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Materials Data on EuPSe3 by Materials Project

EuPSe3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.14–3.36 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Eu2+ and one P4+ 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 SrZnCl4 by Materials Project

SrZnCl4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (3.00 Å) and four longer (3.11 Å) Sr–Cl bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Zn–Cl bond lengths are 2.31 Å. Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ 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 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 RbIO4 by Materials Project

RbIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.99 Å) and four longer (3.05 Å) Rb–O bond lengths. O is bonded in a 1-coordinate geometry to two equivalent Rb and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.

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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 KIO4 by Materials Project

KIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.86 Å) and four longer (2.91 Å) K–O bond lengths. O is bonded in a 3-coordinate geometry to two equivalent K and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.

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Materials Data on NaAlH4 by Materials Project

NaAlH4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight equivalent H1- atoms. There are four shorter (2.39 Å) and four longer (2.40 Å) Na–H bond lengths. Al3+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Al–H bond lengths are 1.64 Å. H1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Al3+ atom.

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Materials Data on KTlCl4 by Materials Project

KTlCl4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (3.28 Å) and four longer (3.37 Å) K–Cl bond lengths. Tl3+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Tl–Cl bond lengths are 2.48 Å. Cl1- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Tl3+ atom.

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Materials Data on NaIO4 by Materials Project

NaIO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.58 Å) and four longer (2.65 Å) Na–O bond lengths. O is bonded in a distorted trigonal planar geometry to two equivalent Na and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four equivalent O atoms.

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Materials Data on BiAsO4 by Materials Project

BiAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ 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 LiGdCl4 by Materials Project

LiGdCl4 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 Cl1- atoms. All Li–Cl bond lengths are 2.41 Å. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are four shorter (2.78 Å) and four longer (2.88 Å) Gd–Cl bond lengths. Cl1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Gd3+ atoms.

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Materials Data on LiBiF4 by Materials Project

BiLiF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.94 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.36 Å) and four longer (2.42 Å) Bi–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Bi3+ atoms.

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