Materials Data on K4Cd3(PO4)6 by Materials Project

Abstract

K4Cd3(PO4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.14 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 pentagonal pyramids. There are two shorter (2.28 Å) and four longer (2.30 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one CdO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and a cornercorner with one CdO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one CdO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with three equivalent CdO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, two Cd, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Cd, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Cd, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one K and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Cd, and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two Cd, and one P atom.