DOI: 10.17188/1190600
title: Materials Data on Zr6Ni20P13 by Materials Project

description: Zr6Ni20P13 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first 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 two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, edges with seven NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are a spread of Zr–P bond distances ranging from 2.78–2.84 Å. In the second 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 two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight NiP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are a spread of Zr–P bond distances ranging from 2.78–2.84 Å. There are eight inequivalent Ni+1.35+ sites. In the first Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with five NiP4 tetrahedra, edges with four ZrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are one shorter (2.25 Å) and three longer (2.26 Å) Ni–P bond lengths. In the second Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with six ZrP6 pentagonal pyramids, a cornercorner with one NiP5 square pyramid, corners with six NiP4 tetrahedra, edges with four ZrP6 pentagonal pyramids, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.23–2.28 Å. In the third Ni+1.35+ site, Ni+1.35+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ZrP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.53 Å. In the fourth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ZrP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.30 Å. In the fifth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.15 Å. In the sixth Ni+1.35+ site, Ni+1.35+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.16 Å. In the seventh Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with three equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.24–2.29 Å. In the eighth Ni+1.35+ site, Ni+1.35+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with eleven NiP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.33 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.35+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Ni+1.35+ atoms. In the third P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.35+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.35+ atoms. In the fifth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Ni+1.35+ atoms.