Materials Data on Sc8Te3 by Materials Project

Abstract

Sc8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Sc–Te bond lengths are 3.00 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.13 Å. In the seventh Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the eighth Sc site, Sc is bonded in a distorted single-bond geometry to one Te atom. The Sc–Te bond length is 3.00 Å. In the ninth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.01 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.15 Å. In the fifteenth Sc site, Sc is bonded in a 1-coordinate geometry to one Te atom. The Sc–Te bond length is 3.12 Å. In the sixteenth Sc site, Sc is bonded in a distorted linear geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sc–Te bond lengths. There are six inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.