Materials Data on Yb6Co30P19 by Materials Project

Abstract

Yb6Co30P19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six P+2.58- atoms to form distorted YbP6 pentagonal pyramids that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, an edgeedge with one CoP5 trigonal bipyramid, and faces with two equivalent YbP6 pentagonal pyramids. There are two shorter (2.79 Å) and four longer (2.81 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P+2.58- atoms to form distorted YbP6 pentagonal pyramids that share corners with eight CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with ten CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.78–2.83 Å. There are ten inequivalent Co+1.23+ sites. In the first Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.28 Å. In the second Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with thirteen CoP4 tetrahedra, edges with three YbP6 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 2.24–2.28 Å. In the third Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with three equivalent CoP5 trigonal bipyramids, edges with three YbP6 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 2.25–2.31 Å. In the fourth Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with nine CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.28 Å. In the fifth Co+1.23+ site, Co+1.23+ is bonded in a 5-coordinate geometry to five P+2.58- atoms. There are one shorter (2.25 Å) and four longer (2.36 Å) Co–P bond lengths. In the sixth Co+1.23+ site, Co+1.23+ is bonded to five P+2.58- atoms to form distorted CoP5 trigonal bipyramids that share corners with four YbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with four equivalent CoP5 trigonal bipyramids, an edgeedge with one YbP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.23–2.56 Å. In the seventh Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.28 Å. In the eighth Co+1.23+ site, Co+1.23+ is bonded in a 5-coordinate geometry to five P+2.58- atoms. There are one shorter (2.24 Å) and four longer (2.36 Å) Co–P bond lengths. In the ninth Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, corners with two equivalent CoP5 trigonal bipyramids, an edgeedge with one YbP6 pentagonal pyramid, edges with three CoP4 tetrahedra, and edges with four equivalent CoP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.13–2.26 Å. In the tenth Co+1.23+ site, Co+1.23+ is bonded to four P+2.58- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, a cornercorner with one CoP5 trigonal bipyramid, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.28 Å. There are seven inequivalent P+2.58- sites. In the first P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the second P+2.58- site, P+2.58- is bonded in a 8-coordinate geometry to two equivalent Yb2+ and six Co+1.23+ atoms. In the third P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the fourth P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the fifth P+2.58- site, P+2.58- is bonded in a 8-coordinate geometry to two equivalent Yb2+ and six Co+1.23+ atoms. In the sixth P+2.58- site, P+2.58- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.23+ atoms. In the seventh P+2.58- site, P+2.58- is bonded in a 3-coordinate geometry to nine Co+1.23+ atoms.