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DOE OSTI2020

Materials Data on NdAsO4 by Materials Project

NdAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Nd3+ 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) Nd–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one As5+ atom.

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Materials Data on YbMoO4 by Materials Project

YbMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Yb2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–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 distorted trigonal planar geometry to two equivalent Yb2+ and one Mo6+ atom.

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Materials Data on LiGd(WO4)2 by Materials Project

LiGd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.47 Å) Li–O bond lengths. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.43 Å) Gd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Gd3+, and one W6+ atom.

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Materials Data on NaCe(MoO4)2 by Materials Project

NaCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.61 Å) Na–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom.

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Materials Data on EuVO4 by Materials Project

EuVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.45 Å) and four longer (2.48 Å) Eu–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.75 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Eu3+ and one V5+ atom.

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Materials Data on EuMoO4 by Materials Project

EuMoO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.54 Å) and four longer (2.58 Å) Eu–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.82 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one Mo6+ atom.

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Materials Data on HoVO4 by Materials Project

HoVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.39 Å) Ho–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one V5+ atom.

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Materials Data on YbAg(MoO4)2 by Materials Project

YbAg(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.44 Å) Yb–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.49 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Yb3+, one Mo6+, and one Ag1+ atom.

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Materials Data on KPO4 by Materials Project

KPO4 is Zircon structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.78 Å) and four longer (2.98 Å) K–O bond lengths. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.54 Å. O is bonded in a distorted single-bond geometry to two equivalent K and one P atom.

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Materials Data on DyVO4 by Materials Project

DyVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.40 Å) Dy–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one V5+ atom.

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Materials Data on Li2CePr(MoO4)4 by Materials Project

Li2PrCe(MoO4)4 is Zircon-derived structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Li–O bond lengths. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Pr–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.50 Å) Ce–O bond lengths. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ce3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Pr3+, and one Mo6+ atom.

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Materials Data on KLa(WO4)2 by Materials Project

KLa(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.68 Å) and four longer (2.76 Å) K–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 Å) La–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one W6+ atom.

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Materials Data on NaNd(MoO4)2 by Materials Project

NaNd(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.58 Å) Na–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.50 Å) Nd–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Nd3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Nd3+, and one Mo6+ atom.

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Materials Data on LaAsO4 by Materials Project

LaAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) La–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one As5+ atom.

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Materials Data on LaAg(MoO4)2 by Materials Project

AgLaMo2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.56 Å) La–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.56 Å) and four longer (2.64 Å) Ag–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo6+, and one Ag1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one La3+, one Mo6+, and one Ag1+ atom.

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Materials Data on Y2ZrWO8 by Materials Project

Y2ZrWO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.31 Å) and four longer (2.48 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted tetrahedral geometry to four equivalent O2- atoms. All Zr–O bond lengths are 2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Zr4+ atom.

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Materials Data on CaSeO4 by Materials Project

CaSeO4 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 (2.46 Å) and four longer (2.55 Å) Ca–O bond lengths. Se6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom.

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Materials Data on LiY(MoO4)2 by Materials Project

LiYMo2O8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.45 Å) Li–O bond lengths. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.39 Å) Y–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Y3+, and one Mo6+ atom.

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