Materials Data on Na4Ca2P8O35 by Materials Project

Abstract

Na4Ca2P8O35 crystallizes in the orthorhombic Pma2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.27–2.81 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.71 Å. There are two inequivalent Ca sites. In the first 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 2.26–2.59 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.53 Å. There are four 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 1.49–1.63 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 1.48–1.64 Å. In the third 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 1.48–1.63 Å. In the fourth 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 1.48–1.63 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the sixteenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.68 Å. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ca and two equivalent O atoms.