Materials Data on CsReBrCl3 by Materials Project

Abstract

CsReBrCl3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to two equivalent Br1- and nine Cl1- atoms. Both Cs–Br bond lengths are 3.85 Å. There are a spread of Cs–Cl bond distances ranging from 3.45–4.08 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to four Br1- and eight Cl1- atoms. There are two shorter (3.86 Å) and two longer (3.94 Å) Cs–Br bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.58–4.01 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to one Br1- and nine Cl1- atoms. The Cs–Br bond length is 3.89 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–4.01 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two equivalent Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. Both Re–Br bond lengths are 2.58 Å. There are two shorter (2.34 Å) and one longer (2.63 Å) Re–Cl bond lengths. In the second Re3+ site, Re3+ is bonded to two Br1- and three Cl1- atoms to form corner-sharing ReBr2Cl3 square pyramids. There are one shorter (2.57 Å) and one longer (2.58 Å) Re–Br bond lengths. There are a spread of Re–Cl bond distances ranging from 2.33–2.63 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 7-coordinate geometry to three Cs1+ and two equivalent Re3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two Cs1+ and two Re3+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Cs1+ and one Re3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Re3+ atom.