DOI: 10.17188/1678146
title: Materials Data on Co2Re5P12 by Materials Project

description: Co2Re5P12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded to six P+1.67- atoms to form ReP6 octahedra that share corners with two equivalent ReP6 octahedra, corners with five equivalent CoP6 octahedra, a cornercorner with one PRe3P tetrahedra, and edges with four ReP6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Re–P bond distances ranging from 2.40–2.48 Å. In the second Re+3.20+ site, Re+3.20+ is bonded to six P+1.67- atoms to form ReP6 octahedra that share corners with two equivalent ReP6 octahedra, corners with four equivalent CoP6 octahedra, corners with three PCo2ReP tetrahedra, edges with four ReP6 octahedra, and a faceface with one CoP6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Re–P bond distances ranging from 2.35–2.58 Å. In the third Re+3.20+ site, Re+3.20+ is bonded to six P+1.67- atoms to form ReP6 octahedra that share corners with eight ReP6 octahedra, corners with four equivalent PCo2ReP tetrahedra, and edges with two equivalent ReP6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are two shorter (2.36 Å) and four longer (2.41 Å) Re–P bond lengths. Co2+ is bonded to six P+1.67- atoms to form CoP6 octahedra that share corners with nine ReP6 octahedra, corners with four PRe3P tetrahedra, edges with two equivalent CoP6 octahedra, and a faceface with one ReP6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Co–P bond distances ranging from 2.15–2.31 Å. There are six inequivalent P+1.67- sites. In the first P+1.67- site, P+1.67- is bonded to one Re+3.20+, two equivalent Co2+, and one P+1.67- atom to form distorted PCo2ReP tetrahedra that share corners with three ReP6 octahedra and corners with four PCo2ReP tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. The P–P bond length is 2.30 Å. In the second P+1.67- site, P+1.67- is bonded in a 5-coordinate geometry to two equivalent Re+3.20+, two equivalent Co2+, and one P+1.67- atom. The P–P bond length is 2.26 Å. In the third P+1.67- site, P+1.67- is bonded to three Re+3.20+ and one P+1.67- atom to form distorted PRe3P tetrahedra that share corners with two equivalent ReP6 octahedra, corners with two equivalent CoP6 octahedra, and corners with nine PCo2ReP tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. In the fourth P+1.67- site, P+1.67- is bonded to three Re+3.20+ and one P+1.67- atom to form PRe3P tetrahedra that share a cornercorner with one ReP6 octahedra, corners with two equivalent CoP6 octahedra, corners with eight PRe3P tetrahedra, and an edgeedge with one PRe3P tetrahedra. The corner-sharing octahedra tilt angles range from 70–73°. In the fifth P+1.67- site, P+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one Co2+ atom. In the sixth P+1.67- site, P+1.67- is bonded in a 5-coordinate geometry to three Re+3.20+, one Co2+, and one P+1.67- atom. The P–P bond length is 2.30 Å.