Materials Data on Ca2Bi3(PO4)3 by Materials Project

Abstract

Ca2Bi3(PO4)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.85 Å. Bi+1.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.45–2.78 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Bi+1.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, two equivalent Bi+1.67+, and one P5+ atom.