Materials Data on Ba2CdP3O11 by Materials Project

Abstract

Ba2CdP3O11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.38 Å. Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.46 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share an edgeedge with one CdO6 pentagonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba, one Cd, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ba, one Cd, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two P atoms.