Materials Data on Th7Te12 by Materials Project

Abstract

Th7Te12 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.17–3.37 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Th–Te bond distances ranging from 3.14–3.43 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine Te atoms. There are three shorter (3.16 Å) and six longer (3.48 Å) Th–Te bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded to four Th atoms to form TeTh4 tetrahedra that share corners with four equivalent TeTh4 tetrahedra, corners with nine TeTh5 trigonal bipyramids, and edges with eight TeTh5 trigonal bipyramids. In the second Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with five equivalent TeTh4 tetrahedra, corners with ten TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the third Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with thirteen TeTh5 trigonal bipyramids, edges with two equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids. In the fourth Te site, Te is bonded to five Th atoms to form distorted TeTh5 trigonal bipyramids that share corners with two equivalent TeTh4 tetrahedra, corners with eleven TeTh5 trigonal bipyramids, edges with four equivalent TeTh4 tetrahedra, and edges with eight TeTh5 trigonal bipyramids.