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At least 883 records · Page 49
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DOE OSTI2020

Materials Data on Sr2H3I by Materials Project

Sr2H3I crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to seven H1- and three equivalent I1- atoms. There are four shorter (2.47 Å) and three longer (2.81 Å) Sr–H bond lengths. All Sr–I bond lengths are 3.49 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six equivalent Sr2+ atoms to form HSr6 octahedra that share corners with six equivalent HSr4 trigonal pyramids, edges with six equivalent HSr6 octahedra, and faces with six equivalent HSr4 trigonal pyramids. In the second H1- site, H1- is bonded to four equivalent Sr2+ atoms to form HSr4 trigonal pyramids that share corners with three equivalent HSr6 octahedra, corners with six equivalent HSr4 trigonal pyramids, edges with three equivalent HSr4 trigonal pyramids, and faces with three equivalent HSr6 octahedra. The corner-sharing octahedral tilt angles are 36°. I1- is bonded in a 6-coordinate geometry to six equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThPSe by Materials Project

ThPSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent P2- and five equivalent Se2- atoms. All Th–P bond lengths are 2.94 Å. There are four shorter (3.05 Å) and one longer (3.22 Å) Th–Se bond lengths. P2- is bonded in a 4-coordinate geometry to four equivalent Th4+ atoms. Se2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSbTe by Materials Project

SmSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to four equivalent Sb1- and five equivalent Te2- atoms. All Sm–Sb bond lengths are 3.39 Å. There are four shorter (3.21 Å) and one longer (3.29 Å) Sm–Te bond lengths. Sb1- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb1- atoms. All Sb–Sb bond lengths are 3.06 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSbTe by Materials Project

ThSbTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to four equivalent Sb2- and five equivalent Te2- atoms. All Th–Sb bond lengths are 3.29 Å. There are four shorter (3.29 Å) and one longer (3.36 Å) Th–Te bond lengths. Sb2- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.14 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyInPt4 by Materials Project

DyPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Dy–Pt bond lengths are 3.17 Å. Pt1- is bonded to three equivalent Dy3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of edge, face, and corner-sharing PtDy3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.17 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YPt by Materials Project

PtY crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Y–Pt bond distances ranging from 2.90–3.03 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSiTe by Materials Project

ThSiTe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to four equivalent Si and five equivalent Te atoms. All Th–Si bond lengths are 3.05 Å. There are four shorter (3.20 Å) and one longer (3.54 Å) Th–Te bond lengths. Si is bonded in a distorted square co-planar geometry to four equivalent Th atoms. Te is bonded in a 5-coordinate geometry to five equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeRu by Materials Project

RuGe crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Ru is bonded in a 4-coordinate geometry to seven equivalent Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.47–2.82 Å. Ge is bonded in a 7-coordinate geometry to seven equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPt by Materials Project

PtEr crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Er–Pt bond distances ranging from 2.87–3.05 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReGe2 by Materials Project

ReGe2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Re is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Re–Ge bond distances ranging from 2.58–2.66 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Re and three equivalent Ge atoms. There are one shorter (2.49 Å) and two longer (2.73 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to five equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbSe2 by Materials Project

TbSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.99–3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing SeTb5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Tb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmPt by Materials Project

Pt(Tm) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.86–3.04 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbInPt4 by Materials Project

TbPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Tb–Pt bond lengths are 3.18 Å. Pt1- is bonded to three equivalent Tb3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtTb3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.72 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.17 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaPt by Materials Project

PtGa is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Ga2+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.57–2.77 Å. Ga2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuPt by Materials Project

LuPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 7-coordinate geometry to seven equivalent Pt atoms. There are a spread of Lu–Pt bond distances ranging from 2.83–3.01 Å. Pt is bonded in a 7-coordinate geometry to seven equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoInPt4 by Materials Project

HoPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Ho–Pt bond lengths are 3.17 Å. Pt1- is bonded to three equivalent Ho3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of edge, corner, and face-sharing PtHo3In3Pt6 cuboctahedra. There are three shorter (2.70 Å) and three longer (2.71 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.17 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgGe by Materials Project

MgGe is alpha-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of Mg–Ge bond distances ranging from 2.86–2.99 Å. Ge is bonded in a 7-coordinate geometry to seven equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(IO3)3 by Materials Project

Ho(O3I)3 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and two I5+ atoms. There are one shorter (1.93 Å) and one longer (2.45 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.80 Å. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent I5+ atoms. Both O–I bond lengths are 2.12 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one I5+ atom. The O–I bond length is 1.90 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms.

36 MATERIALS SCIENCE↗