Materials Data on CaAsO5 by Materials Project

Abstract

CaAsO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four 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 2.27–2.97 Å. In the second 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 2.27–2.96 Å. In the third 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 2.27–2.96 Å. In the fourth 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 2.27–2.96 Å. There are four inequivalent As sites. In the first As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. In the third As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. In the fourth As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.67–1.89 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the third O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the fourth O site, O is bonded in a 2-coordinate geometry to one As and one O atom. The O–O bond length is 1.45 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one As atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the seventeenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms. The O–O bond length is 1.48 Å. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two O atoms.