Materials Data on MgP(CO3)2 by Materials Project

Abstract

MgP(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.68 Å. There are two inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.19 Å. In the second C+2.50+ site, C+2.50+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.23 Å. P5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.50–1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mg2+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C+2.50+ atom.