Materials Data on Bi3(TeCl5)2 by Materials Project

Abstract

Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded to six Cl1- atoms to form distorted BiCl6 pentagonal pyramids that share corners with two equivalent BiCl5 square pyramids and an edgeedge with one BiCl6 pentagonal pyramid. There are a spread of Bi–Cl bond distances ranging from 2.60–3.02 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded to five Cl1- atoms to form distorted corner-sharing BiCl5 square pyramids. There are a spread of Bi–Cl bond distances ranging from 2.50–3.22 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.39 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.16 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+2.67+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+2.67+ and one Te1+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Bi+2.67+ atoms.