Materials Data on CsK2BiCl6 by Materials Project

Abstract

CsK2BiCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.58–4.00 Å. There are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.52 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.87 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.72–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.71–2.75 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Bi3+ atom to form distorted ClK4Bi trigonal bipyramids that share corners with two equivalent ClCs2K2Bi square pyramids, a cornercorner with one ClK4Bi trigonal bipyramid, corners with four equivalent ClCsK2Bi trigonal pyramids, an edgeedge with one ClCs2K2Bi square pyramid, edges with two equivalent ClK4Bi trigonal bipyramids, and an edgeedge with one ClCsK2Bi trigonal pyramid. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two K1+, and one Bi3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+, three K1+, and one Bi3+ atom. In the fourth Cl1- site, Cl1- is bonded to one Cs1+, two K1+, and one Bi3+ atom to form distorted ClCsK2Bi trigonal pyramids that share corners with four equivalent ClCs2K2Bi square pyramids, corners with four equivalent ClK4Bi trigonal bipyramids, a cornercorner with one ClCsK2Bi trigonal pyramid, and an edgeedge with one ClK4Bi trigonal bipyramid. In the fifth Cl1- site, Cl1- is bonded to two equivalent Cs1+, two K1+, and one Bi3+ atom to form distorted ClCs2K2Bi square pyramids that share corners with two equivalent ClK4Bi trigonal bipyramids, corners with four equivalent ClCsK2Bi trigonal pyramids, an edgeedge with one ClK4Bi trigonal bipyramid, and a faceface with one ClCs2K2Bi square pyramid. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Cs1+, two K1+, and one Bi3+ atom.