Materials Data on K3BePCO7 by Materials Project

Abstract

K3BeCPO7 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 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.53–2.82 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.36 Å. Be2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.55–1.60 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 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 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 bent 120 degrees geometry to two equivalent K1+, one Be2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent K1+, one Be2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent K1+, one Be2+, and one P5+ atom.