Materials Data on Sc8CuTe3 by Materials Project

Abstract

Sc8CuTe3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty-four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.04 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.04 Å. In the second Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted ScCu2Te3 trigonal bipyramids that share corners with two equivalent ScCu2Te3 trigonal bipyramids, edges with two equivalent ScTe5 square pyramids, and edges with three ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.80 Å. There are two shorter (3.00 Å) and one longer (3.09 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Cu and two equivalent Te atoms. There are two shorter (2.80 Å) and one longer (3.03 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.03 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 2.89 Å. There are two shorter (2.94 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (3.15 Å) Sc–Te bond lengths. In the seventh Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.13 Å. The Sc–Te bond length is 2.96 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.11 Å. The Sc–Te bond length is 2.96 Å. In the ninth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form a mixture of distorted edge and corner-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.75 Å. There are one shorter (2.94 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.73 Å. There are one shorter (2.92 Å) and two longer (3.03 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded to five Te atoms to form distorted ScTe5 square pyramids that share edges with two equivalent ScTe5 square pyramids and edges with two equivalent ScCu2Te3 trigonal bipyramids. There are one shorter (2.83 Å) and four longer (2.91 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fourteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the fifteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the sixteenth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the seventeenth Sc site, Sc is bonded in a 4-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.34 Å. In the eighteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.93–3.13 Å. In the nineteenth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.29 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.10 Å. In the twentieth Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.95–3.10 Å. In the twenty-first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the twenty-second Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.77 Å. The Sc–Te bond length is 3.04 Å. In the twenty-third Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.04 Å. In the twenty-fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (2.95 Å) Sc–Te bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are nine 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 in a 8-coordinate geometry to eight Sc atoms. 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 to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the sixth Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the seventh Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the eighth Te site, Te is bonded in a 7-coordinate geometry to seven Sc atoms. In the ninth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms.