Materials Data on Cd2P3I by Materials Project

Abstract

Cd2P3I crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three P1- and two equivalent I1- atoms. There are a spread of Cd–P bond distances ranging from 2.63–2.69 Å. There are one shorter (3.05 Å) and one longer (3.28 Å) Cd–I bond lengths. In the second Cd2+ site, Cd2+ is bonded to three P1- and two equivalent I1- atoms to form distorted CdP3I2 trigonal bipyramids that share corners with six PCd2P2 tetrahedra and corners with four equivalent CdP3I2 trigonal bipyramids. There are a spread of Cd–P bond distances ranging from 2.63–2.68 Å. There are one shorter (3.05 Å) and one longer (3.27 Å) Cd–I bond lengths. There are three inequivalent P1- sites. In the first P1- site, P1- is bonded to two Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with two equivalent CdP3I2 trigonal bipyramids. Both P–P bond lengths are 2.22 Å. In the second P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and a cornercorner with one CdP3I2 trigonal bipyramid. The P–P bond length is 2.20 Å. In the third P1- site, P1- is bonded to two equivalent Cd2+ and two P1- atoms to form distorted PCd2P2 tetrahedra that share corners with six PCd2P2 tetrahedra and corners with three equivalent CdP3I2 trigonal bipyramids. I1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.