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At least 991 records · Page 55
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DOE OSTI2020

Materials Data on MnFe4Si3 by Materials Project

MnFe4Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mn2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.59 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 8-coordinate geometry to two equivalent Fe+2.50+ and six Si4- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Fe–Fe bond lengths. There are a spread of Fe–Si bond distances ranging from 2.36–2.39 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.57 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.32–2.58 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing FeSi5 trigonal bipyramids. There are a spread of Fe–Si bond distances ranging from 2.31–2.58 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Mn2+ and seven Fe+2.50+ atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPb2 by Materials Project

PuPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pu–Pb bond distances ranging from 3.37–3.48 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted rectangular see-saw-like geometry to four equivalent Pu atoms. In the second Pb site, Pb is bonded in a 12-coordinate geometry to six equivalent Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbS by Materials Project

PbS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.61 Å. S2- is bonded in a 5-coordinate geometry to six equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZnRh by Materials Project

GdRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Gd–Rh bond distances ranging from 2.95–2.97 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.66–2.72 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(GePt)4 by Materials Project

Rb(PtGe)4 crystallizes in the tetragonal I4 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight equivalent Pt atoms. There are four shorter (3.42 Å) and four longer (3.56 Å) Rb–Pt bond lengths. Pt is bonded in a 7-coordinate geometry to two equivalent Rb and five equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.63 Å. Ge is bonded in a 5-coordinate geometry to five equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGeSb by Materials Project

TiGeSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Sb atoms. All Ti–Ge bond lengths are 2.77 Å. There are four shorter (2.86 Å) and one longer (3.04 Å) Ti–Sb bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Ti and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.63 Å. Sb is bonded in a 5-coordinate geometry to five equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdInPt4 by Materials Project

NdPt4In is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms. All Nd–Pt bond lengths are 3.20 Å. Pt1- is bonded to three equivalent Nd3+, six equivalent Pt1-, and three equivalent In1+ atoms to form a mixture of corner, edge, and face-sharing PtNd3In3Pt6 cuboctahedra. There are three shorter (2.72 Å) and three longer (2.74 Å) Pt–Pt bond lengths. All Pt–In bond lengths are 3.20 Å. In1+ is bonded in a 12-coordinate geometry to twelve equivalent Pt1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe by Materials Project

HgTe is Cinnabar structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of Hg–Te bond distances ranging from 2.78–3.80 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSe2 by Materials Project

PrSe2 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.25 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SePr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and two equivalent Se2- atoms. There are one shorter (2.73 Å) and one longer (3.23 Å) Se–Se bond lengths. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Pr4+ and four equivalent Se2- atoms. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg by Materials Project

SrMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Mg atoms. All Sr–Mg bond lengths are 3.64 Å. Mg is bonded in a 6-coordinate geometry to six equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnGe2 by Materials Project

MnGe2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Mn is bonded in a 10-coordinate geometry to two equivalent Mn and eight equivalent Ge atoms. Both Mn–Mn bond lengths are 2.43 Å. All Mn–Ge bond lengths are 2.56 Å. Ge is bonded in a 4-coordinate geometry to four equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdPt by Materials Project

NdPt crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd2+ is bonded in a 7-coordinate geometry to seven equivalent Pt2- atoms. There are a spread of Nd–Pt bond distances ranging from 2.95–3.13 Å. Pt2- is bonded in a 7-coordinate geometry to seven equivalent Nd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ni2I by Materials Project

La2Ni2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to six equivalent Ni and three equivalent I atoms. There are three shorter (2.98 Å) and three longer (3.02 Å) La–Ni bond lengths. All La–I bond lengths are 3.48 Å. Ni is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.37 Å. I is bonded in a 6-coordinate geometry to six equivalent La atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErZnRh by Materials Project

ErRhZn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are two shorter (2.90 Å) and three longer (2.93 Å) Er–Rh bond lengths. Rh is bonded in a 9-coordinate geometry to five equivalent Er and four equivalent Zn atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.68 Å. Zn is bonded in a 4-coordinate geometry to four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSbTe by Materials Project

LaSbTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to four equivalent Sb1- and five equivalent Te2- atoms. There are a spread of La–Sb bond distances ranging from 3.45–3.54 Å. There are four shorter (3.26 Å) and one longer (3.39 Å) La–Te bond lengths. Sb1- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb1- atoms. There are two shorter (2.95 Å) and two longer (3.32 Å) Sb–Sb bond lengths. Te2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiPd2 by Materials Project

TiPd2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to ten equivalent Pd atoms. There are eight shorter (2.71 Å) and two longer (2.96 Å) Ti–Pd bond lengths. Pd is bonded in a 12-coordinate geometry to five equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2Pt3 by Materials Project

Hf2Pt3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to nine Pt atoms. There are a spread of Hf–Pt bond distances ranging from 2.76–2.96 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted body-centered cubic geometry to eight equivalent Hf atoms. In the second Pt site, Pt is bonded in a 10-coordinate geometry to five equivalent Hf atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbS2 by Materials Project

YbS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Yb3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Yb–S bond distances ranging from 2.76–3.05 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.66 Å. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to five equivalent Yb3+ atoms.

36 MATERIALS SCIENCE↗