Materials Data on Ca2P2O11 by Materials Project

Abstract

Ca2P2O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Ca2P2O11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.20–3.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.71 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P trigonal pyramids. In the eighth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one O atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom.