Materials Data on Nb2Co4P3 by Materials Project

Abstract

Nb2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six P3- atoms to form distorted NbP6 pentagonal pyramids that share corners with four equivalent NbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, edges with two equivalent NbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent NbP6 pentagonal pyramids. There are two shorter (2.75 Å) and four longer (2.77 Å) Nb–P bond lengths. In the second Nb2+ site, Nb2+ is bonded to six equivalent P3- atoms to form distorted NbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent NbP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent NbP5 trigonal bipyramids, and faces with two equivalent NbP6 pentagonal pyramids. All Nb–P bond lengths are 2.74 Å. In the third Nb2+ site, Nb2+ is bonded to five P3- atoms to form distorted NbP5 trigonal bipyramids that share corners with six NbP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with two equivalent NbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and edges with two equivalent NbP5 trigonal bipyramids. There are one shorter (2.41 Å) and four longer (2.60 Å) Nb–P bond lengths. There are four inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight NbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent NbP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with two equivalent NbP5 trigonal bipyramids. There are two shorter (2.16 Å) and two longer (2.30 Å) Co–P bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four NbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with three equivalent NbP5 trigonal bipyramids, edges with three NbP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one NbP5 trigonal bipyramid. There are a spread of Co–P bond distances ranging from 2.17–2.28 Å. In the third Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent NbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent NbP5 trigonal bipyramids, edges with three NbP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent NbP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.18–2.39 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.10 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to three Nb2+ and six Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Nb2+ and five Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Nb2+ and five Co+1.25+ atoms.