Materials Data on Zr2Co4P3 by Materials Project

Abstract

Zr2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to five P3- atoms to form distorted ZrP5 trigonal bipyramids that share corners with six ZrP6 pentagonal pyramids, corners with ten CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and edges with two equivalent ZrP5 trigonal bipyramids. There are one shorter (2.55 Å) and four longer (2.65 Å) Zr–P bond lengths. In the second Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, corners with six equivalent ZrP5 trigonal bipyramids, edges with nine CoP4 tetrahedra, edges with three equivalent ZrP5 trigonal bipyramids, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.79 Å. In the third Zr2+ site, Zr2+ is bonded to six P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with four equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent ZrP5 trigonal bipyramids, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are two shorter (2.75 Å) and four longer (2.82 Å) Zr–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 four ZrP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, corners with three equivalent ZrP5 trigonal bipyramids, edges with three ZrP6 pentagonal pyramids, edges with four CoP4 tetrahedra, and an edgeedge with one ZrP5 trigonal bipyramid. There are one shorter (2.20 Å) and three longer (2.28 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 two equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, corners with two equivalent ZrP5 trigonal bipyramids, edges with three ZrP6 pentagonal pyramids, edges with three CoP4 tetrahedra, and edges with two equivalent ZrP5 trigonal bipyramids. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the third 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 2.13 Å. In the fourth Co+1.25+ site, Co+1.25+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight ZrP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with four equivalent CoP4 tetrahedra, and edges with two equivalent ZrP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.31 Å) Co–P bond lengths. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Co+1.25+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three Zr2+ and six Co+1.25+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Zr2+ and five Co+1.25+ atoms.