Materials Data on YbCo3P2 by Materials Project

Abstract

YbCo3P2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are two shorter (2.89 Å) and four longer (2.96 Å) Yb–P bond lengths. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, edges with seven CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are a spread of Yb–P bond distances ranging from 2.82–2.86 Å. There are six inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.25 Å) and four longer (2.53 Å) Co–P bond lengths. In the second Co+1.33+ site, Co+1.33+ is bonded in a trigonal planar geometry to three P3- atoms. There are one shorter (2.20 Å) and two longer (2.26 Å) Co–P bond lengths. In the third Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight equivalent YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.25 Å) Co–P bond lengths. In the fourth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent YbP6 pentagonal pyramids, corners with seven CoP4 tetrahedra, edges with three equivalent YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.23–2.30 Å. In the fifth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four equivalent YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, an edgeedge with one YbP6 pentagonal pyramid, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.38 Å. In the sixth Co+1.33+ site, Co+1.33+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eleven CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.25–2.32 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.33+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Co+1.33+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.33+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to four Yb2+ and five Co+1.33+ atoms.