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DOE OSTI2020

Materials Data on YbPS4 by Materials Project

YbPS4 is Zircon-like structured and crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to eight S2- atoms to form distorted YbS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are a spread of Yb–S bond distances ranging from 2.93–2.99 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.90–3.07 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent YbS8 hexagonal bipyramids. All P–S bond lengths are 2.04 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom. The S–P bond length is 2.04 Å. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Yb3+ and one P5+ atom. The S–P bond length is 2.04 Å. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Yb3+ and one P5+ atom.

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Materials Data on NaReO4 by Materials Project

NaReO4 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 O2- atoms. There are four shorter (2.56 Å) and four longer (2.73 Å) Na–O bond lengths. Re7+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Re–O bond lengths are 1.76 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one Re7+ atom.

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Materials Data on CaSO4 by Materials Project

CaSO4 is Zircon-like structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four SO4 tetrahedra, edges with four CaO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.57 Å. In the second Ca2+ site, Ca2+ is bonded to eight 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO8 hexagonal bipyramids and edges with two equivalent CaO8 hexagonal bipyramids. All S–O bond lengths are 1.49 Å. In the second S6+ site, 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one S6+ atom. In the third 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 LiYF4 by Materials Project

LiYF4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.27 Å) and four longer (2.33 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Y3+ atoms.

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Materials Data on Y2SiCO7 by Materials Project

Y2SiCO7 is Zircon-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.27–2.46 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.50 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Si4+ atom.

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Materials Data on Nd5As4(ClO4)3 by Materials Project

Nd5As4(O4Cl)3 is Zircon-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.30–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.60 Å. There are a spread of Nd–Cl bond distances ranging from 3.09–3.15 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.54 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.78–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.79–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the second O2- site, O2- is bonded to three Nd3+ and one As3+ atom to form distorted edge-sharing ONd3As tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one As3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Nd3+ atoms.

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Materials Data on CeNbO4 by Materials Project

CeNbO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.47 Å) and four longer (2.49 Å) Ce–O bond lengths. Nb5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Nb–O bond lengths are 1.90 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Ce3+ and one Nb5+ atom.

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Materials Data on CePO4 by Materials Project

CePO4 is Zircon-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent O2- atoms to form distorted CeO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent CeO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.44 Å) and four longer (2.60 Å) Ce–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO8 hexagonal bipyramids and edges with two equivalent CeO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom.

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Materials Data on LiScF4 by Materials Project

LiScF4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent F1- atoms. All Li–F bond lengths are 1.90 Å. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. There are four shorter (2.11 Å) and four longer (2.22 Å) Sc–F bond lengths. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Sc3+ atoms.

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Materials Data on LaPS4 by Materials Project

LaPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight S2- atoms to form distorted LaS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (3.01 Å) and four longer (3.04 Å) La–S bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.98 Å) and four longer (3.09 Å) La–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent LaS8 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 La3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two La3+ and one P5+ atom.

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Materials Data on CePS4 by Materials Project

CePS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to eight S2- atoms to form distorted CeS8 hexagonal bipyramids that share edges with four equivalent PS4 tetrahedra. There are four shorter (2.98 Å) and four longer (3.00 Å) Ce–S bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.95 Å) and four longer (3.06 Å) Ce–S bond lengths. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent CeS8 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 Ce3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Ce3+ and one P5+ atom.

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Materials Data on DyAsO4 by Materials Project

DyAsO4 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 (2.33 Å) and four longer (2.43 Å) Dy–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 Dy3+ and one As5+ atom.

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Materials Data on ZrGeO4 by Materials Project

ZrGeO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.17 Å) and four longer (2.30 Å) Zr–O bond lengths. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one Ge4+ atom.

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Materials Data on DyPO4 by Materials Project

DyPO4 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 (2.33 Å) and four longer (2.39 Å) Dy–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 Dy3+ and one P5+ atom.

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Materials Data on ThSiO4 by Materials Project

ThSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.47 Å) Th–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 Th4+ and one Si4+ atom.

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Materials Data on TmPO4 by Materials Project

TmPO4 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 (2.36 Å) Tm–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 Tm3+ and one P5+ atom.

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Materials Data on YAsO4 by Materials Project

YAsO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.43 Å) Y–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 Y3+ and one As5+ atom.

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Materials Data on LaPO4 by Materials Project

LaPO4 is Zircon-like structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. La3+ is bonded to eight equivalent O2- atoms to form distorted LaO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent LaO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.48 Å) and four longer (2.61 Å) La–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LaO8 hexagonal bipyramids and edges with two equivalent LaO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one P5+ atom.

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