Materials Data on NaCe(SeO5)2 by Materials Project

Abstract

NaCe(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.78 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.63–1.70 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ce, and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, one Ce, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Ce and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ce and one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Ce, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ce, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Ce, and one Se atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Na, one Ce, and one O atom.