Materials Data on Sc9Te2 by Materials Project

Abstract

Sc9Te2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are fourteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Sc and two Te atoms. There are one shorter (3.12 Å) and one longer (3.23 Å) Sc–Sc bond lengths. There are one shorter (3.01 Å) and one longer (3.22 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.36 Å. Both Sc–Te bond lengths are 2.98 Å. In the third Sc site, Sc is bonded in a distorted L-shaped geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.38 Å. Both Sc–Te bond lengths are 2.95 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to two Sc and two Te atoms. There are one shorter (3.13 Å) and one longer (3.25 Å) Sc–Sc bond lengths. There are one shorter (3.00 Å) and one longer (3.23 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.36 Å. Both Sc–Te bond lengths are 2.98 Å. In the seventh Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are a spread of Sc–Sc bond distances ranging from 3.00–3.43 Å. In the eighth Sc site, Sc is bonded in a 1-coordinate geometry to two Sc and one Te atom. The Sc–Sc bond length is 3.14 Å. The Sc–Te bond length is 3.11 Å. In the ninth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. All Sc–Te bond lengths are 3.00 Å. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to one Sc and two equivalent Te atoms. The Sc–Sc bond length is 3.38 Å. Both Sc–Te bond lengths are 2.96 Å. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to one Sc and four Te atoms. There are two shorter (3.02 Å) and two longer (3.09 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 11-coordinate geometry to eleven Sc atoms. There are two shorter (3.00 Å) and one longer (3.44 Å) Sc–Sc bond lengths. In the thirteenth Sc site, Sc is bonded in a 1-coordinate geometry to two Sc and one Te atom. The Sc–Te bond length is 3.11 Å. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Sc and four Te atoms. There are two shorter (3.04 Å) and two longer (3.09 Å) Sc–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.