Materials Data on Cd5Si2PO12 by Materials Project

Abstract

Cd5Si2PO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.54 Å. In the second Cd site, Cd is bonded to six O atoms to form distorted CdO6 pentagonal pyramids that share corners with three equivalent CdO6 pentagonal pyramids, corners with two equivalent SiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.24–2.50 Å. In the third Cd site, Cd is bonded in a 5-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.76 Å. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CdO6 pentagonal pyramids and an edgeedge with one CdO6 pentagonal pyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent CdO6 pentagonal pyramids. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cd and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Cd and one Si atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd and one P atom. In the fourth O site, O is bonded to three Cd and one Si atom to form a mixture of distorted edge and corner-sharing OCd3Si tetrahedra. In the fifth O site, O is bonded in a 3-coordinate geometry to two Cd and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Cd and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom.