DOI: 10.17188/1653529
title: Materials Data on Sc2Co12P7 by Materials Project

description: Sc2Co12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six CoP5 trigonal bipyramids, edges with twelve CoP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. In the second Sc2+ site, Sc2+ is bonded to six P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three CoP5 trigonal bipyramids, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.78 Å. There are twelve inequivalent Co+1.42+ sites. In the first Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three ScP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.20–2.30 Å. In the second Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three ScP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.20–2.30 Å. In the third Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three ScP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.20–2.30 Å. In the fourth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ScP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one ScP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.14–2.25 Å. In the fifth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ScP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one ScP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.14–2.25 Å. In the sixth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ScP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one ScP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.15–2.25 Å. In the seventh Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four CoP5 trigonal bipyramids, edges with three ScP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.20–2.28 Å. In the eighth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four CoP5 trigonal bipyramids, edges with three ScP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.20–2.28 Å. In the ninth Co+1.42+ site, Co+1.42+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with four CoP5 trigonal bipyramids, edges with three ScP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one CoP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.20–2.28 Å. In the tenth Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four ScP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four CoP5 trigonal bipyramids, an edgeedge with one ScP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.25–2.54 Å. In the eleventh Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four ScP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four CoP5 trigonal bipyramids, an edgeedge with one ScP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.26–2.54 Å. In the twelfth Co+1.42+ site, Co+1.42+ is bonded to five P3- atoms to form distorted CoP5 trigonal bipyramids that share corners with four ScP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four CoP5 trigonal bipyramids, an edgeedge with one ScP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.26–2.54 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.42+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.42+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Co+1.42+ atoms. In the sixth P3- site, P3- is bonded in a 3-coordinate geometry to nine Co+1.42+ atoms.