Materials Data on BaCr2PO11 by Materials Project
BaCr2PO11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaCr2PO11 sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.12 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.61–1.84 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.83 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two CrO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cr atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Cr and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one Cr atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Cr atom. In the tenth O site, O is bonded in a single-bond geometry to one Cr atom. In the eleventh O site, O is bonded in a single-bond geometry to one Ba atom.