Materials Data on K3BaPCO7 by Materials Project

Abstract

K3BaCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.26 Å. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Ba2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent K1+, one Ba2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Ba2+, and one P5+ atom.