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At least 163 records · Page 9
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DOE OSTI2020

Materials Data on SrZnF4 by Materials Project

SrZnF4 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 F1- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) Sr–F bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Zn–F bond lengths are 1.95 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Zn2+ atom.

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Materials Data on CaZnF4 by Materials Project

CaZnF4 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 F1- atoms. There are four shorter (2.36 Å) and four longer (2.41 Å) Ca–F bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All Zn–F bond lengths are 1.96 Å. F1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one Zn2+ atom.

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Materials Data on DyPS4 by Materials Project

DyPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.83 Å) and four longer (3.00 Å) Dy–S bond lengths. In the second Dy3+ site, Dy3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are four shorter (2.90 Å) and four longer (2.91 Å) Dy–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 Dy3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Dy3+ and one P5+ atom.

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Materials Data on LaNbO4 by Materials Project

LaNbO4 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 (2.53 Å) La–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 La3+ and one Nb5+ atom.

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Materials Data on LuPO4 by Materials Project

LuPO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.29 Å) and four longer (2.38 Å) Lu–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 Lu3+ 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 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 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 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 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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Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.38 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 1.73 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

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Materials Data on GdAsO4 by Materials Project

GdAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.57 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.73 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one As5+ atom.

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Materials Data on PrAsO4 by Materials Project

PrAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.53 Å) Pr–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 Pr3+ and one As5+ atom.

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Materials Data on TlAsO4 by Materials Project

TlAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Tl3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.31 Å) and four longer (2.52 Å) Tl–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.74 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Tl3+ and one As5+ atom.

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