Materials Data on ScRe2Si3 by Materials Project

Abstract

ScRe2Si3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.08 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.04 Å. There are six inequivalent Re+4.50+ sites. In the first Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing ReSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Re–Si bond distances ranging from 2.46–2.59 Å. In the second Re+4.50+ site, Re+4.50+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.47–2.61 Å. In the third Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. In the fourth Re+4.50+ site, Re+4.50+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.69 Å. In the fifth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.39–2.60 Å. In the sixth Re+4.50+ site, Re+4.50+ is bonded to six Si4- atoms to form a mixture of distorted face and corner-sharing ReSi6 octahedra. There are a spread of Re–Si bond distances ranging from 2.41–2.59 Å. There are nine inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.75 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+4.50+, and one Si4- atom. The Si–Si bond length is 2.71 Å. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to four Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.63 Å. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms. Both Si–Si bond lengths are 2.62 Å. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to three Sc3+, four Re+4.50+, and three Si4- atoms. There are one shorter (2.61 Å) and one longer (2.86 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 9-coordinate geometry to three Sc3+, four Re+4.50+, and two Si4- atoms. In the ninth Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Sc3+, four Re+4.50+, and three Si4- atoms.