Materials Data on Ca2Be4P3O20 by Materials Project

Abstract

Ca2Be4P3O20 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. 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 2.27–2.83 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.94 Å. There are four inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.70 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.65 Å. In the third Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 Å. In the fourth Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.57–1.69 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 corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca, one Be, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Ca and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Be, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Be, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Be and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Be atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Be atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.