Materials Data on K2AsPCO7 by Materials Project

Abstract

K2CAsPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.89 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.39 Å. As3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of As–O bond distances ranging from 1.87–2.50 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+, one C4+, and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one C4+, and one As3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one As3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one As3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P5+ atom.