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At least 1,495 records · Page 83
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DOE OSTI2020

Materials Data on LaTaO4 by Materials Project

LaTaO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.03 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded to three equivalent La3+ and one Ta5+ atom to form distorted corner-sharing OLa3Ta tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPO4 by Materials Project

ErPO4 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 (2.31 Å) and four longer (2.37 Å) Er–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 Er3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Pt3S4 by Materials Project

Rb2Pt3S4 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.67–3.78 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.38 Å. In the second Pt2+ site, Pt2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSeO4 by Materials Project

SrSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.06 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Sr2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoPO4 by Materials Project

HoPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.38 Å) Ho–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 Ho3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSnPd by Materials Project

YbPdSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Yb is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are four shorter (3.03 Å) and one longer (3.13 Å) Yb–Pd bond lengths. There are two shorter (3.18 Å) and four longer (3.34 Å) Yb–Sn bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.88 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.82 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Yb and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTiNiOF5 by Materials Project

CsTiNiOF5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (3.13 Å) and one longer (3.20 Å) Cs–F bond lengths. Ti4+ is bonded to two equivalent O2- and four equivalent F1- atoms to form TiO2F4 octahedra that share corners with two equivalent TiO2F4 octahedra and corners with four equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. Both Ti–O bond lengths are 1.87 Å. All Ti–F bond lengths are 1.95 Å. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra and corners with four equivalent TiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Ni2+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USiO4 by Materials Project

USiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. U4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.45 Å) U–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 U4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbPO4 by Materials Project

YbPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.46 Å) Yb–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 Yb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScPO4 by Materials Project

ScPO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.19 Å) and four longer (2.27 Å) Sc–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 Sc3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuTaO4 by Materials Project

EuTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.38–2.55 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.33 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInPd by Materials Project

HoPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.14 Å) Ho–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Ho–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Pd–In bond lengths are 2.90 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Pd–In bond lengths are 2.78 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPO4 by Materials Project

TbPO4 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 (2.35 Å) and four longer (2.40 Å) Tb–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 Tb3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoTaO4 by Materials Project

HoTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.30–2.46 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.36 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TbF6 by Materials Project

K2TbF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.70–3.32 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.34 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Tb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaTaO4 by Materials Project

LaTaO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.86 Å. Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Ta–O bond distances ranging from 1.94–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent La3+ and one Ta5+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OLa3Ta tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErInPd by Materials Project

ErPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.14 Å) Er–Pd bond lengths. There are two shorter (3.19 Å) and four longer (3.34 Å) Er–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Pd–In bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Pd–In bond lengths are 2.89 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiO4 by Materials Project

HfSiO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Hf4+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.13 Å) and four longer (2.27 Å) Hf–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 3-coordinate geometry to two equivalent Hf4+ and one Si4+ atom.

36 MATERIALS SCIENCE↗