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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Nd2Re3Si5 by Materials Project

Nd2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Nd–Si bond distances ranging from 2.89–3.26 Å. There are two inequivalent Re+4.67+ sites. In the first Re+4.67+ site, Re+4.67+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.50 Å) and two longer (2.68 Å) Re–Si bond lengths. In the second Re+4.67+ site, Re+4.67+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–Si bond distances ranging from 2.48–2.54 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Nd3+ and four equivalent Re+4.67+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+, four Re+4.67+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.60 Å. In the third Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Nd3+, three Re+4.67+, and four Si4- atoms. Both Si–Si bond lengths are 2.86 Å.

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↗