Materials Data on Ca6As4PO35 by Materials Project

Ca6As4PO35 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.26–3.02 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 2.26–2.98 Å. There are two 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 1.70–1.76 Å. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.72 Å) and one longer (1.78 Å) As–O bond length. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) O–O bond length. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ca and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. The O–O bond length is 1.94 Å. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Ca and one O atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one As atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom. In the thirteenth O site, O is bonded in a single-bond geometry to one As atom.