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DOE OSTI2020

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 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 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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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 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 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 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 TbPS4 by Materials Project

TbPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.84 Å) and four longer (3.01 Å) Tb–S bond lengths. In the second Tb3+ site, Tb3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.91 Å) and four longer (2.93 Å) Tb–S bond lengths. P5+ is bonded in a tetrahedral geometry to four S2- atoms. 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 Tb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Tb3+ and one P5+ atom.

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Materials Data on ErPS4 by Materials Project

ErPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (2.99 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Er–S bond lengths are 2.89 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. 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 Er3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom.

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