Materials Data on CaSeO4 by Materials Project

Abstract

CaSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CaSeO4 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.30–2.55 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ atom.