DOI: 10.17188/1715243
title: Materials Data on Zn9(InSb3)2 by Materials Project

description: Zn9Sb6In2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are eighteen inequivalent Zn sites. In the first Zn site, Zn is bonded to one In and four Sb atoms to form corner-sharing ZnInSb4 tetrahedra. The Zn–In bond length is 3.39 Å. There are a spread of Zn–Sb bond distances ranging from 2.71–2.80 Å. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.66–2.90 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.67–2.89 Å. In the fourth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.83 Å. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. The Zn–Zn bond length is 2.76 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.82 Å. In the sixth Zn site, Zn is bonded to one Zn, one In, and four Sb atoms to form distorted corner-sharing ZnZnInSb4 tetrahedra. The Zn–Zn bond length is 3.06 Å. The Zn–In bond length is 3.25 Å. There are a spread of Zn–Sb bond distances ranging from 2.72–2.75 Å. In the seventh Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.68–2.80 Å. In the eighth Zn site, Zn is bonded in a 4-coordinate geometry to two equivalent Zn and four Sb atoms. There are one shorter (2.95 Å) and one longer (3.01 Å) Zn–Zn bond lengths. There are a spread of Zn–Sb bond distances ranging from 2.70–2.81 Å. In the ninth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.71–2.87 Å. In the tenth Zn site, Zn is bonded in a 3-coordinate geometry to three Zn and three Sb atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.95 Å. There are one shorter (2.79 Å) and two longer (2.93 Å) Zn–Sb bond lengths. In the eleventh Zn site, Zn is bonded in a 3-coordinate geometry to four Zn and three Sb atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.98 Å. There are a spread of Zn–Sb bond distances ranging from 2.87–2.97 Å. In the twelfth Zn site, Zn is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.73–2.89 Å. In the thirteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Zn and three Sb atoms. The Zn–Zn bond length is 2.56 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.97 Å. In the fourteenth Zn site, Zn is bonded in a 3-coordinate geometry to four Zn and three Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.78–2.84 Å. In the fifteenth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.69–2.87 Å. In the sixteenth Zn site, Zn is bonded in a 2-coordinate geometry to two Zn and three Sb atoms. The Zn–Zn bond length is 2.55 Å. There are a spread of Zn–Sb bond distances ranging from 2.69–2.97 Å. In the seventeenth Zn site, Zn is bonded in a 3-coordinate geometry to two Zn and three Sb atoms. There are a spread of Zn–Sb bond distances ranging from 2.70–2.84 Å. In the eighteenth Zn site, Zn is bonded in a 4-coordinate geometry to one Zn and four Sb atoms. There are three shorter (2.70 Å) and one longer (2.92 Å) Zn–Sb bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a distorted single-bond geometry to one Sb atom. The In–Sb bond length is 3.41 Å. In the second In site, In is bonded in a 3-coordinate geometry to one Zn and one Sb atom. The In–Sb bond length is 3.44 Å. In the third In site, In is bonded in a 1-coordinate geometry to one Zn and one Sb atom. The In–Sb bond length is 3.48 Å. In the fourth In site, In is bonded in a distorted single-bond geometry to one Sb atom. The In–Sb bond length is 3.40 Å. There are twelve inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the second Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the third Sb site, Sb is bonded in a 5-coordinate geometry to five Zn and one In atom. In the fourth Sb site, Sb is bonded in a 5-coordinate geometry to five Zn atoms. In the fifth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the sixth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the seventh Sb site, Sb is bonded in a 6-coordinate geometry to five Zn and one In atom. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six Zn and one In atom. In the ninth Sb site, Sb is bonded in a distorted pentagonal pyramidal geometry to six Zn atoms. In the tenth Sb site, Sb is bonded in a distorted hexagonal planar geometry to six Zn atoms. In the eleventh Sb site, Sb is bonded in a 6-coordinate geometry to six Zn atoms. In the twelfth Sb site, Sb is bonded in a 6-coordinate geometry to five Zn and one In atom.