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At least 775 records · Page 43
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DOE OSTI2020

Materials Data on LiIr3 by Materials Project

LiIr3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Ir atoms. There are a spread of Li–Ir bond distances ranging from 2.61–2.78 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent Li atoms. In the second Ir site, Ir is bonded in a 12-coordinate geometry to four equivalent Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Mo by Materials Project

U2Mo crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to four equivalent U and five equivalent Mo atoms. All U–U bond lengths are 2.79 Å. There are four shorter (2.99 Å) and one longer (3.11 Å) U–Mo bond lengths. Mo is bonded in a 10-coordinate geometry to ten equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Pd3 by Materials Project

Ti2Pd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.63–2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Ti atoms. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGeTe by Materials Project

UGeTe crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Te atoms. All U–Ge bond lengths are 2.97 Å. There are four shorter (3.10 Å) and one longer (3.38 Å) U–Te bond lengths. Ge is bonded in a distorted square co-planar geometry to four equivalent U and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.91 Å. Te is bonded in a 5-coordinate geometry to five equivalent U atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er3Ru2 by Materials Project

Er3Ru2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to five Ru atoms. There are a spread of Er–Ru bond distances ranging from 2.90–3.11 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six equivalent Er and two equivalent Ru atoms. Both Ru–Ru bond lengths are 2.36 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine equivalent Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmPd by Materials Project

SmPd is alpha-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to seven equivalent Pd atoms. There are a spread of Sm–Pd bond distances ranging from 2.99–3.07 Å. Pd is bonded in a 7-coordinate geometry to seven equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnRh by Materials Project

RhSn crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Rh is bonded in a 7-coordinate geometry to seven equivalent Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.72–2.88 Å. Sn is bonded in a 7-coordinate geometry to seven equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of La–F bond distances ranging from 2.42–2.87 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSiSe by Materials Project

ZrSiSe crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Si and five equivalent Se atoms. All Zr–Si bond lengths are 2.82 Å. There are four shorter (2.77 Å) and one longer (3.28 Å) Zr–Se bond lengths. Si is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Si atoms. All Si–Si bond lengths are 2.56 Å. Se is bonded in a 5-coordinate geometry to five equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGeSe by Materials Project

ZrGeSe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Se atoms. All Zr–Ge bond lengths are 2.88 Å. There are four shorter (2.82 Å) and one longer (3.03 Å) Zr–Se bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.64 Å. Se is bonded in a 5-coordinate geometry to five equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrPb by Materials Project

IrPb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to two equivalent Ir and six equivalent Pb atoms. Both Ir–Ir bond lengths are 2.84 Å. All Ir–Pb bond lengths are 2.81 Å. Pb is bonded in a 6-coordinate geometry to six equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ReTeS by Materials Project

ReTeS crystallizes in the cubic F-43m space group. The structure is three-dimensional. Re4+ is bonded in a 6-coordinate geometry to three equivalent Te2- and three equivalent S2- atoms. All Re–Te bond lengths are 2.83 Å. All Re–S bond lengths are 2.35 Å. Te2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Re4+ atoms. S2- is bonded in a 12-coordinate geometry to three equivalent Re4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GePt by Materials Project

PtGe is Modderite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pt2- is bonded in a 6-coordinate geometry to six equivalent Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.70 Å. Ge2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIO3 by Materials Project

KIO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (3.01 Å) and six longer (3.21 Å) K–O bond lengths. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeO2 by Materials Project

TeO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.16 Å) Te–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2S(O2F)2 by Materials Project

Pb2S(O2F)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.59–2.90 Å. There are a spread of Pb–F bond distances ranging from 2.52–2.66 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S6+ atom. F1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeO2 by Materials Project

TeO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.17 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoF3 by Materials Project

HoF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ho–F bond distances ranging from 2.30–2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Ho3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Ho3+ atoms.

36 MATERIALS SCIENCE↗