Materials Data on Ni10SbP3 by Materials Project

Abstract

Ni10SbP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni+1.20+ sites. In the first Ni+1.20+ site, Ni+1.20+ is bonded in a distorted bent 150 degrees geometry to two equivalent Sb3- and two equivalent P3- atoms. Both Ni–Sb bond lengths are 2.88 Å. Both Ni–P bond lengths are 2.25 Å. In the second Ni+1.20+ site, Ni+1.20+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Ni–P bond lengths are 2.29 Å. In the third Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three P3- atoms to form a mixture of distorted corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.60 Å. There are two shorter (2.20 Å) and one longer (2.31 Å) Ni–P bond lengths. In the fourth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three equivalent P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.53 Å. All Ni–P bond lengths are 2.40 Å. In the fifth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.59 Å. There are two shorter (2.27 Å) and one longer (2.32 Å) Ni–P bond lengths. In the sixth Ni+1.20+ site, Ni+1.20+ is bonded to one Sb3- and three equivalent P3- atoms to form a mixture of corner and edge-sharing NiSbP3 tetrahedra. The Ni–Sb bond length is 2.43 Å. All Ni–P bond lengths are 2.36 Å. In the seventh Ni+1.20+ site, Ni+1.20+ is bonded in a 2-coordinate geometry to two Sb3- and two equivalent P3- atoms. There are one shorter (2.63 Å) and one longer (3.04 Å) Ni–Sb bond lengths. Both Ni–P bond lengths are 2.29 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a cuboctahedral geometry to twelve Ni+1.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to fourteen Ni+1.20+ atoms. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight Ni+1.20+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.20+ atoms.