Materials Data on Ca2BAsO8 by Materials Project

Abstract

Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.31 Å) and four longer (2.61 Å) Ca–O bond lengths. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.