Materials Data on KCa2(P2O9)2 by Materials Project

Abstract

KCa2(P2O9)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded to five O atoms to form distorted KO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.70–2.84 Å. 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 a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO5 trigonal bipyramids. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one P atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom.