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DOE OSTI2020

Materials Data on TbNbO4 by Materials Project

TbNbO4 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 (2.32 Å) and four longer (2.55 Å) Tb–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.87 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom.

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Materials Data on PrSiO4 by Materials Project

PrSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.54 Å) Pr–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 1-coordinate geometry to two equivalent Pr4+ and one Si4+ atom.

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Materials Data on LuAsO4 by Materials Project

LuAsO4 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 (2.38 Å) Lu–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 Lu3+ and one As5+ atom.

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Materials Data on DyNbO4 by Materials Project

DyNbO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.56 Å) Dy–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.87 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Dy3+ and one Nb5+ atom.

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Materials Data on PrAsO4 by Materials Project

PrAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.54 Å) Pr–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 Pr3+ and one As5+ atom.

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Materials Data on TmAsO4 by Materials Project

TmAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.39 Å) Tm–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 Tm3+ and one As5+ atom.

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Materials Data on ErAsO4 by Materials Project

ErAsO4 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 (2.30 Å) and four longer (2.41 Å) Er–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 Er3+ and one As5+ atom.

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Materials Data on LaAsO4 by Materials Project

LaAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.58 Å) La–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 La3+ and one As5+ atom.

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Materials Data on CrBiO4 by Materials Project

CrBiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.73 Å. Bi3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.42 Å) and four longer (2.50 Å) Bi–O bond lengths. O2- is bonded in a distorted single-bond geometry to one Cr5+ and two equivalent Bi3+ atoms.

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Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.47 Å) Gd–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 Gd3+ and one As5+ atom.

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Materials Data on TbNbO4 by Materials Project

TbNbO4 is Zircon-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.38 Å) and two longer (2.39 Å) Tb–O bond lengths. Nb5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. All Nb–O bond lengths are 1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Nb5+ atom.

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Materials Data on Ca2CrO8 by Materials Project

Ca2CrO8 is Zircon-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca is bonded to eight O atoms to form distorted CaO8 hexagonal bipyramids that share corners with two equivalent CrO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and an edgeedge with one CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.61 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four equivalent CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. There is two shorter (1.65 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one Cr atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Cr atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca and one Cr atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one O atom. The O–O bond length is 1.34 Å. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one O atom.

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Materials Data on NbBO4 by Materials Project

NbBO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Nb5+ is bonded to eight equivalent O2- atoms to form distorted NbO8 hexagonal bipyramids that share corners with four equivalent BO4 tetrahedra, edges with four equivalent NbO8 hexagonal bipyramids, and edges with two equivalent BO4 tetrahedra. There are four shorter (2.09 Å) and four longer (2.12 Å) Nb–O bond lengths. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent NbO8 hexagonal bipyramids and edges with two equivalent NbO8 hexagonal bipyramids. All B–O bond lengths are 1.48 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Nb5+ and one B3+ atom.

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Materials Data on CaU(PO4)2 by Materials Project

CaU(PO4)2 is Zircon-derived structured and crystallizes in the orthorhombic Pnma 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 2.36–2.66 Å. U4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.32–2.55 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U4+, and one P5+ atom.

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Materials Data on CePO4 by Materials Project

CePO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ce–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom.

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Materials Data on LaPO4 by Materials Project

LaPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.50 Å) and four longer (2.53 Å) La–O bond lengths. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.

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Materials Data on Na2Th(MoO4)3 by Materials Project

Na2Th(MoO4)3 is Zircon-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.54–2.65 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.46 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) Mo–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Th4+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one Mo6+ atom.

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Materials Data on Na2Lu3Te4(IO4)3 by Materials Project

Na2Lu3Te4(O4I)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to four O2- and four I1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.93 Å. There are a spread of Na–I bond distances ranging from 3.32–3.42 Å. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.49 Å. In the second Lu3+ site, Lu3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.47 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.92 Å) and two longer (1.93 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, two Lu3+, and one Te4+ atom to form distorted corner-sharing ONaLu2Te tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Lu3+, and one Te4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Lu3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two equivalent Lu3+, and one Te4+ atom to form a mixture of edge and corner-sharing ONaLu2Te tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Lu3+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Lu3+ and one Te4+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Na1+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Na1+ atoms.

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