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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U4Re7Si6 by Materials Project

U4Re7Si6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. U is bonded to six equivalent Re and six equivalent Si atoms to form URe6Si6 cuboctahedra that share corners with twelve equivalent URe6Si6 cuboctahedra, edges with twelve equivalent ReU4Re4Si4 cuboctahedra, faces with six equivalent URe6Si6 cuboctahedra, faces with six equivalent ReU4Re4Si4 cuboctahedra, and faces with two equivalent ReSi6 octahedra. All U–Re bond lengths are 2.92 Å. All U–Si bond lengths are 2.96 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded to four equivalent U, four equivalent Re, and four equivalent Si atoms to form distorted ReU4Re4Si4 cuboctahedra that share corners with four equivalent ReU4Re4Si4 cuboctahedra, corners with four equivalent ReSi6 octahedra, edges with eight equivalent URe6Si6 cuboctahedra, edges with eight equivalent ReU4Re4Si4 cuboctahedra, faces with four equivalent URe6Si6 cuboctahedra, and faces with six equivalent ReU4Re4Si4 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. All Re–Re bond lengths are 2.92 Å. All Re–Si bond lengths are 2.59 Å. In the second Re site, Re is bonded to six equivalent Si atoms to form ReSi6 octahedra that share corners with twenty-four equivalent ReU4Re4Si4 cuboctahedra and faces with eight equivalent URe6Si6 cuboctahedra. All Re–Si bond lengths are 2.56 Å. Si is bonded in a 9-coordinate geometry to four equivalent U and five Re atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U5Re5Si9 by Materials Project

U5Re5Si9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent U+4.20+ sites. In the first U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are six shorter (2.88 Å) and three longer (2.97 Å) U–Si bond lengths. In the second U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.86–3.02 Å. In the third U+4.20+ site, U+4.20+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.91–3.19 Å. In the fourth U+4.20+ site, U+4.20+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.94 Å) and two longer (2.98 Å) U–Si bond lengths. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.70 Å. In the second Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. All Re–Si bond lengths are 2.70 Å. In the third Re3+ site, Re3+ is bonded to six Si4- atoms to form a mixture of distorted corner and face-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.42–2.52 Å. In the fourth Re3+ site, Re3+ is bonded to five Si4- atoms to form ReSi5 square pyramids that share corners with two equivalent ReSi6 octahedra, corners with four equivalent ReSi5 square pyramids, and a faceface with one ReSi6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Re–Si bond distances ranging from 2.48–2.52 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four U+4.20+, three Re3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.55 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three U+4.20+, four Re3+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.68 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to five U+4.20+, three Re3+, and one Si4- atom. The Si–Si bond length is 2.50 Å. In the fourth Si4- site, Si4- is bonded in a 10-coordinate geometry to four U+4.20+, three Re3+, and three Si4- atoms. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2Re3Si5 by Materials Project

U2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. U5+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of U–Si bond distances ranging from 2.91–3.19 Å. There are two inequivalent Re+3.33+ sites. In the first Re+3.33+ site, Re+3.33+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.54 Å. In the second Re+3.33+ site, Re+3.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.74 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent U5+, four Re+3.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent U5+, three Re+3.33+, and four Si4- atoms. Both Si–Si bond lengths are 2.74 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent U5+, four equivalent Re+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å.

36 MATERIALS SCIENCE↗