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At least 1,477 records · Page 82
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DOE OSTI2020

Materials Data on K2Ta3Cl9 by Materials Project

K2Ta3Cl9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.09–3.67 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.59 Å. In the second Ta site, Ta is bonded to five Cl atoms to form distorted corner-sharing TaCl5 square pyramids. There are a spread of Ta–Cl bond distances ranging from 2.47–2.64 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Ta atoms. In the second Cl site, Cl is bonded to three equivalent K and one Ta atom to form a mixture of edge and corner-sharing ClK3Ta tetrahedra. In the third Cl site, Cl is bonded in a trigonal planar geometry to two equivalent K and one Ta atom. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Ta atoms. In the fifth Cl site, Cl is bonded in a 2-coordinate geometry to two equivalent Ta atoms. In the sixth Cl site, Cl is bonded in a 2-coordinate geometry to two Ta atoms.

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Materials Data on HoInNi by Materials Project

HoNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.93 Å) and one longer (3.06 Å) Ho–Ni bond lengths. There are two shorter (3.12 Å) and four longer (3.27 Å) Ho–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Ni–In bond lengths are 2.82 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Ni–In bond lengths are 2.68 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Ni atoms.

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Materials Data on ErInNi by Materials Project

ErNiIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Ni and six equivalent In atoms. There are four shorter (2.92 Å) and one longer (3.05 Å) Er–Ni bond lengths. There are two shorter (3.11 Å) and four longer (3.26 Å) Er–In bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Ni–In bond lengths are 2.81 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Ni–In bond lengths are 2.67 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Ni atoms.

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Materials Data on Na2CuF4 by Materials Project

Na2CuF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Na–F bond distances ranging from 2.31–2.68 Å. Cu2+ is bonded to six F1- atoms to form edge-sharing CuF6 octahedra. There are a spread of Cu–F bond distances ranging from 1.93–2.49 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one Cu2+ atom.

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Materials Data on Na2Ta4O11 by Materials Project

Na2Ta4O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.75 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to seven O2- atoms to form distorted TaO7 pentagonal bipyramids that share corners with two equivalent TaO6 octahedra, corners with two equivalent TaO7 pentagonal bipyramids, and edges with four equivalent TaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Ta–O bond distances ranging from 1.98–2.45 Å. In the second Ta5+ site, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ta5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrUO4 by Materials Project

SrUO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.82 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of U–O bond distances ranging from 1.92–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent U6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cs(SbSe2)2 by Materials Project

Cs(SbSe2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.75- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.06 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se+1.75- atoms to form distorted edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.59–3.34 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se+1.75- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.11 Å. There are four inequivalent Se+1.75- sites. In the first Se+1.75- site, Se+1.75- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Sb3+ atoms. In the second Se+1.75- site, Se+1.75- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the third Se+1.75- site, Se+1.75- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Sb3+, and one Se+1.75- atom. The Se–Se bond length is 2.41 Å. In the fourth Se+1.75- site, Se+1.75- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Sb3+ atoms.

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Materials Data on SrTm2O4 by Materials Project

SrTm2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tm–O bond distances ranging from 2.20–2.33 Å. In the second Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Tm–O bond distances ranging from 2.23–2.30 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tm3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tm3+ atoms to form a mixture of edge and corner-sharing OSr2Tm3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tm3+ atoms.

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Materials Data on KNO2 by Materials Project

KNO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.82–2.91 Å. N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.27 Å. O2- is bonded in a 4-coordinate geometry to three equivalent K1+ and one N3+ atom.

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Materials Data on SrGd2O4 by Materials Project

SrGd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.97 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Gd–O bond distances ranging from 2.25–2.43 Å. In the second Gd3+ site, Gd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Gd–O bond distances ranging from 2.29–2.38 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Gd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Gd3+ atoms to form a mixture of edge and corner-sharing OSr2Gd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Gd3+ atoms.

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Materials Data on ErInPt by Materials Project

ErPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.02 Å) and one longer (3.10 Å) Er–Pt bond lengths. There are two shorter (3.19 Å) and four longer (3.33 Å) Er–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Pt–In bond lengths are 2.78 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Pt–In bond lengths are 2.87 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Pt atoms.

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Materials Data on KNO3 by Materials Project

KNO3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.01 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one N5+ atom.

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Materials Data on SmTaO4 by Materials Project

SmTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.52 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.40 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ta5+ atom.

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Materials Data on Y(SiIr)2 by Materials Project

YIr2Si2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight Ir and eight Si atoms. There are four shorter (3.15 Å) and four longer (3.26 Å) Y–Ir bond lengths. There are four shorter (3.17 Å) and four longer (3.18 Å) Y–Si bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are one shorter (2.37 Å) and four longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded to four equivalent Y and four equivalent Si atoms to form distorted IrY4Si4 tetrahedra that share corners with twelve equivalent SiY4Ir4 tetrahedra, edges with two equivalent SiY4Ir4 tetrahedra, edges with four equivalent IrY4Si4 tetrahedra, and faces with four equivalent IrY4Si4 tetrahedra. All Ir–Si bond lengths are 2.44 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and four equivalent Ir atoms to form distorted SiY4Ir4 tetrahedra that share corners with twelve equivalent IrY4Si4 tetrahedra, edges with two equivalent IrY4Si4 tetrahedra, edges with four equivalent SiY4Ir4 tetrahedra, and faces with four equivalent SiY4Ir4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y and five Ir atoms.

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Materials Data on NdNbO4 by Materials Project

NdNbO4 is Zircon-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.49 Å. Nb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.92 Å) Nb–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mg2PN3 by Materials Project

Mg2PN3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.09–2.65 Å. P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.63–1.71 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent P5+ atoms to form distorted corner-sharing NMg2P2 tetrahedra. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Mg2+ and one P5+ atom.

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Materials Data on LiYF4 by Materials Project

LiYF4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–F bond length. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are six shorter (2.30 Å) and two longer (2.31 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 3-coordinate geometry to one Li1+ and two equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErInCu by Materials Project

ErCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.98 Å) and one longer (3.04 Å) Er–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.31 Å) Er–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent In atoms. All Cu–In bond lengths are 2.80 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In is bonded in a 10-coordinate geometry to six equivalent Er and four Cu atoms.

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