Materials Data on Bi10Te2I4O17 by Materials Project

Abstract

Bi10Te2O17I4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.24 Å) and two longer (2.33 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.56 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–I bond lengths are 3.64 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–I bond lengths are 3.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.24 Å) and two longer (2.33 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.55 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.42 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.65 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.43 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.64 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. All Te–O bond lengths are 2.04 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are one shorter (1.89 Å) and four longer (2.15 Å) Te–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Bi3+ and one Te4+ atom to form distorted OBi3Te tetrahedra that share corners with eight OBi3Te tetrahedra and edges with three OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Bi3+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OBi3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with eight OBi3Te tetrahedra and edges with four OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with eight OBi3Te tetrahedra and edges with four OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi3Te tetrahedra and edges with five OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.