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7 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce(Re2Si)2 by Materials Project

Ce(Re2Si)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Re and eight equivalent Si atoms. There are four shorter (3.31 Å) and four longer (3.43 Å) Ce–Re bond lengths. All Ce–Si bond lengths are 3.16 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Ce, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.64–2.91 Å. Both Re–Si bond lengths are 2.50 Å. In the second Re site, Re is bonded to two equivalent Ce, eight Re, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing ReCe2Re8Si2 cuboctahedra. Both Re–Re bond lengths are 2.59 Å. Both Re–Si bond lengths are 2.54 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ce, four Re, and one Si atom. The Si–Si bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(Re2Si)2 by Materials Project

Th(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Th is bonded in a 7-coordinate geometry to ten Re and seven Si atoms. There are a spread of Th–Re bond distances ranging from 3.29–3.52 Å. There are a spread of Th–Si bond distances ranging from 3.12–3.18 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Th, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.62–2.98 Å. Both Re–Si bond lengths are 2.52 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to three equivalent Th, six Re, and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.61–2.77 Å. There are one shorter (2.49 Å) and two longer (2.60 Å) Re–Si bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to two equivalent Th, eight Re, and three Si atoms. There are one shorter (2.73 Å) and two longer (2.90 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.48–3.04 Å. In the fourth Re site, Re is bonded to three equivalent Th, six Re, and three equivalent Si atoms to form distorted face-sharing ReTh3Re6Si3 cuboctahedra. There are one shorter (2.46 Å) and two longer (2.54 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Th, five Re, and one Si atom. The Si–Si bond length is 2.61 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Th and six Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Re2Si)2 by Materials Project

Nd(Re2Si)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to ten Re and seven Si atoms. There are a spread of Nd–Re bond distances ranging from 3.32–3.48 Å. There are a spread of Nd–Si bond distances ranging from 3.10–3.20 Å. There are four inequivalent Re sites. In the first Re site, Re is bonded to two equivalent Nd, eight Re, and two equivalent Si atoms to form distorted ReNd2Re8Si2 cuboctahedra that share corners with five equivalent ReNd3Re6Si3 cuboctahedra, edges with seven ReNd2Re8Si2 cuboctahedra, and faces with five ReNd2Re8Si2 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.59–2.98 Å. Both Re–Si bond lengths are 2.55 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to three equivalent Nd, six Re, and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.60–2.79 Å. There are one shorter (2.50 Å) and two longer (2.58 Å) Re–Si bond lengths. In the third Re site, Re is bonded in a 12-coordinate geometry to two equivalent Nd, eight Re, and three Si atoms. There are one shorter (2.74 Å) and two longer (2.86 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.48–3.07 Å. In the fourth Re site, Re is bonded to three equivalent Nd, six Re, and three equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing ReNd3Re6Si3 cuboctahedra. There are one shorter (2.45 Å) and two longer (2.57 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Nd, five Re, and one Si atom. The Si–Si bond length is 2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Nd and six Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2Si by Materials Project

Re2Si crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Re sites. In the first Re site, Re is bonded in a 11-coordinate geometry to eight Re and three Si atoms. There are a spread of Re–Re bond distances ranging from 2.65–2.89 Å. There are a spread of Re–Si bond distances ranging from 2.54–2.82 Å. In the second Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Re bond distances ranging from 2.56–2.76 Å. There are a spread of Re–Si bond distances ranging from 2.50–2.83 Å. In the third Re site, Re is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are one shorter (2.65 Å) and two longer (2.81 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.42–3.03 Å. In the fourth Re site, Re is bonded in a 10-coordinate geometry to six Re and four Si atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.67 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Re and one Si atom. The Si–Si bond length is 2.81 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Re and two Si atoms. The Si–Si bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Re2Si)2 by Materials Project

Y(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.23 Å) and eight longer (3.35 Å) Y–Re bond lengths. There are four shorter (3.02 Å) and two longer (3.05 Å) Y–Si bond lengths. Re is bonded to three equivalent Y, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReY3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.60–2.83 Å. There are one shorter (2.45 Å) and two longer (2.56 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Re2Si)2 by Materials Project

Pr(Re2Si)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Re and eight equivalent Si atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Pr–Re bond lengths. All Pr–Si bond lengths are 3.20 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Pr, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.62–2.94 Å. Both Re–Si bond lengths are 2.52 Å. In the second Re site, Re is bonded to two equivalent Pr, eight Re, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing RePr2Re8Si2 cuboctahedra. Both Re–Re bond lengths are 2.58 Å. Both Re–Si bond lengths are 2.56 Å. Si is bonded in a 9-coordinate geometry to four equivalent Pr, four Re, and one Si atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Re2Si)2 by Materials Project

Gd(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.25 Å) and eight longer (3.35 Å) Gd–Re bond lengths. There are four shorter (3.03 Å) and two longer (3.04 Å) Gd–Si bond lengths. Re is bonded to three equivalent Gd, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReGd3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.61–2.83 Å. There are one shorter (2.46 Å) and two longer (2.56 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Re atoms.

36 MATERIALS SCIENCE↗