Materials Data on Sc3Re2Si3 by Materials Project

Abstract

Sc3Re2Si3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.53–2.77 Å. In the second Sc2+ site, Sc2+ is bonded to six Si4- atoms to form ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, a cornercorner with one ScSi5 trigonal bipyramid, an edgeedge with one ScSi6 pentagonal pyramid, an edgeedge with one ScSi5 trigonal bipyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.80–2.88 Å. In the third Sc2+ site, Sc2+ is bonded to six Si4- atoms to form distorted ScSi6 pentagonal pyramids that share corners with five ScSi6 pentagonal pyramids, corners with two equivalent ScSi5 trigonal bipyramids, an edgeedge with one ScSi6 pentagonal pyramid, and faces with two equivalent ScSi6 pentagonal pyramids. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–2.95 Å. In the fifth Sc2+ site, Sc2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Sc–Si bond distances ranging from 2.68–3.08 Å. In the sixth Sc2+ site, Sc2+ is bonded to five Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with three ScSi6 pentagonal pyramids, an edgeedge with one ScSi6 pentagonal pyramid, and an edgeedge with one ScSi5 trigonal bipyramid. There are a spread of Sc–Si bond distances ranging from 2.77–3.07 Å. There are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a distorted square co-planar geometry to four Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.45–2.50 Å. In the second Re3+ site, Re3+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.40–2.52 Å. In the third Re3+ site, Re3+ is bonded in a bent 150 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Re–Si bond lengths. In the fourth Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Re–Si bond distances ranging from 2.41–2.70 Å. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.67 Å) Si–Si bond lengths. In the second Si4- site, Si4- is bonded in a 1-coordinate geometry to four Sc2+, three Re3+, and two Si4- atoms. There are one shorter (2.45 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. In the fourth Si4- site, Si4- is bonded in a 9-coordinate geometry to six Sc2+, two equivalent Re3+, and one Si4- atom. In the fifth Si4- site, Si4- is bonded in a 8-coordinate geometry to four Sc2+ and four Re3+ atoms. In the sixth Si4- site, Si4- is bonded in a 9-coordinate geometry to four Sc2+, four Re3+, and one Si4- atom. In the seventh Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Si–Si bond lengths. In the eighth Si4- site, Si4- is bonded in a 10-coordinate geometry to six Sc2+, two equivalent Re3+, and two equivalent Si4- atoms.