Materials Data on Tb5Co19P12 by Materials Project

Abstract

Tb5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six equivalent P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. All Tb–P bond lengths are 2.82 Å. In the second Tb3+ site, Tb3+ is bonded to six P3- atoms to form distorted TbP6 pentagonal pyramids that share corners with four equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent TbP6 pentagonal pyramids. There are a spread of Tb–P bond distances ranging from 2.84–2.88 Å. There are five inequivalent Co+1.11+ sites. In the first Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four TbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.35 Å) Co–P bond lengths. In the second Co+1.11+ site, Co+1.11+ is bonded in a 1-coordinate geometry to five P3- atoms. There are one shorter (2.20 Å) and four longer (2.59 Å) Co–P bond lengths. In the third Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent TbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three TbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.34 Å. In the fourth Co+1.11+ site, Co+1.11+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight TbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent TbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.22 Å) Co–P bond lengths. In the fifth Co+1.11+ site, Co+1.11+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Tb3+ and five Co+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Tb3+ and seven Co+1.11+ atoms.