Materials Data on Ca4Bi2Br4O3 by Materials Project

Abstract

Ca4Bi2O3Br4 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Ca4Bi2O3Br4 cluster. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.00 Å. The Ca–Br bond length is 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a linear geometry to one O2- and one Br1- atom. The Ca–O bond length is 2.05 Å. The Ca–Br bond length is 2.59 Å. Bi1+ is bonded in a distorted linear geometry to one O2- and one Br1- atom. The Bi–O bond length is 2.10 Å. The Bi–Br bond length is 3.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Ca2+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Bi1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Ca2+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to one Ca2+ and one Bi1+ atom.