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At least 1,441 records · Page 80
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DOE OSTI2020

Materials Data on KGaI4 by Materials Project

KGaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.67–4.21 Å. Ga3+ is bonded in a tetrahedral geometry to four I1- atoms. There are two shorter (2.59 Å) and two longer (2.60 Å) Ga–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Ga3+ atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Ga3+ atom.

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Materials Data on HfSnRh by Materials Project

HfRhSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are a spread of Hf–Rh bond distances ranging from 2.83–2.99 Å. There are a spread of Hf–Sn bond distances ranging from 3.05–3.23 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.74 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.70 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Hf and four Rh atoms.

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Materials Data on SrPr2O4 by Materials Project

SrPr2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.20 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Pr–O bond distances ranging from 2.31–2.54 Å. In the second Pr3+ site, Pr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Pr–O bond distances ranging from 2.38–2.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Pr3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Pr3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and three Pr3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Pr3+ atoms to form a mixture of edge and corner-sharing OSr2Pr3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Pr3+ atoms.

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Materials Data on Rb2Zn3O4 by Materials Project

Rb2Zn3O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZnO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.07 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Rb1+ and three equivalent Zn2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Rb1+ and three Zn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsEu2I5 by Materials Project

CsEu2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.80–4.30 Å. There are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Eu–I bond distances ranging from 3.36–3.65 Å. In the second Eu2+ site, Eu2+ is bonded to seven I1- atoms to form distorted edge-sharing EuI7 pentagonal bipyramids. There are a spread of Eu–I bond distances ranging from 3.29–3.52 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Eu2+ atoms. In the second I1- site, I1- is bonded to two equivalent Cs1+ and three Eu2+ atoms to form distorted ICs2Eu3 trigonal bipyramids that share corners with four equivalent ICs2Eu3 trigonal bipyramids, corners with two equivalent IEu4 trigonal pyramids, and edges with two equivalent IEu4 trigonal pyramids. In the third I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Eu2+ atoms. In the fourth I1- site, I1- is bonded to four Eu2+ atoms to form distorted IEu4 trigonal pyramids that share corners with two equivalent ICs2Eu3 trigonal bipyramids, corners with two equivalent IEu4 trigonal pyramids, edges with two equivalent ICs2Eu3 trigonal bipyramids, and an edgeedge with one IEu4 trigonal pyramid. In the fifth I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Eu2+ atoms.

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Materials Data on Pr2Te4O11 by Materials Project

Pr2Te4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.70 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.43 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two Te4+ atoms.

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Materials Data on Rb2PdI6 by Materials Project

Rb2PdI6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to ten I1- atoms. There are a spread of Rb–I bond distances ranging from 3.68–4.41 Å. Pd4+ is bonded in a distorted square pyramidal geometry to five I1- atoms. There are a spread of Pd–I bond distances ranging from 2.65–3.13 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Pd4+, and one I1- atom. The I–I bond length is 2.89 Å. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two I1- atoms. The I–I bond length is 3.25 Å. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Pd4+, and one I1- atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to four equivalent Rb1+ and one Pd4+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and one Pd4+ atom.

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Materials Data on Rb2TbF6 by Materials Project

Rb2TbF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Rb–F bond distances ranging from 2.90–3.39 Å. Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.26–2.35 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Tb4+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Rb1+ and one Tb4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on HoInCu by Materials Project

HoCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.99 Å) and one longer (3.05 Å) Ho–Cu bond lengths. There are two shorter (3.18 Å) and four longer (3.32 Å) Ho–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 Ho and three equivalent In atoms. All Cu–In bond lengths are 2.81 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Cu–In bond lengths are 2.74 Å. In is bonded in a 10-coordinate geometry to six equivalent Ho and four Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Tb2Se2O7 by Materials Project

Tb2Se2O7 is Zircon-like structured and crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.54 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Tb3+ and one Se4+ atom.

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Materials Data on GaAu by Materials Project

AuGa is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Au is bonded in a 6-coordinate geometry to six equivalent Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.66–2.79 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Au atoms.

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Materials Data on Sc2Co by Materials Project

CoSc2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Sc is bonded in a 4-coordinate geometry to four equivalent Co atoms. All Sc–Co bond lengths are 2.71 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Sc atoms.

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Materials Data on Tl2Au by Materials Project

AuTl2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Au is bonded in a 10-coordinate geometry to two equivalent Au and eight equivalent Tl atoms. Both Au–Au bond lengths are 2.88 Å. All Au–Tl bond lengths are 3.17 Å. Tl is bonded in a 4-coordinate geometry to four equivalent Au atoms.

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Materials Data on LaCu6 by Materials Project

LaCu6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nineteen Cu atoms. There are a spread of La–Cu bond distances ranging from 2.91–3.40 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.72 Å. In the second Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of distorted corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.45–2.81 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.90 Å. In the fourth Cu site, Cu is bonded to three equivalent La and nine Cu atoms to form a mixture of corner, edge, and face-sharing CuLa3Cu9 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.62 Å. In the fifth Cu site, Cu is bonded in a 3-coordinate geometry to three equivalent La and six Cu atoms. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent La and six Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ErTlPd by Materials Project

ErPdTl 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 Tl atoms. There are four shorter (3.04 Å) and one longer (3.15 Å) Er–Pd bond lengths. There are two shorter (3.20 Å) and four longer (3.35 Å) Er–Tl 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 Tl atoms. All Pd–Tl bond lengths are 2.82 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.91 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Er and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZn3 by Materials Project

DyZn3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Dy–Zn bond distances ranging from 2.99–3.44 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Dy and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.80 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to five equivalent Dy and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–3.12 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Dy and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGaNi by Materials Project

TiNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.62 Å) and one longer (2.67 Å) Ti–Ni bond lengths. There are two shorter (2.76 Å) and four longer (2.84 Å) Ti–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.44 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Ti and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.50 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ti and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdTlPd by Materials Project

GdPdTl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent Tl atoms. There are four shorter (3.09 Å) and one longer (3.19 Å) Gd–Pd bond lengths. There are two shorter (3.26 Å) and four longer (3.40 Å) Gd–Tl bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Tl atoms. All Pd–Tl bond lengths are 2.85 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Tl atoms. All Pd–Tl bond lengths are 2.94 Å. Tl is bonded in a 10-coordinate geometry to six equivalent Gd and four Pd atoms.

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