Materials Data on ZnNi10P3 by Materials Project

Abstract

Ni10ZnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to one Ni and three equivalent P atoms. The Ni–Ni bond length is 2.27 Å. All Ni–P bond lengths are 2.28 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent P atoms. Both Ni–Zn bond lengths are 2.84 Å. Both Ni–P bond lengths are 2.21 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to one Zn and three P atoms. The Ni–Zn bond length is 2.50 Å. There are two shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to two Zn and two equivalent P atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Ni–Zn bond lengths. Both Ni–P bond lengths are 2.26 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one Zn and three P atoms. The Ni–Zn bond length is 2.58 Å. There are one shorter (2.25 Å) and two longer (2.26 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to one Zn and three equivalent P atoms to form distorted corner-sharing NiZnP3 tetrahedra. The Ni–Zn bond length is 2.45 Å. All Ni–P bond lengths are 2.39 Å. In the seventh Ni site, Ni is bonded to one Zn and three equivalent P atoms to form distorted corner-sharing NiZnP3 tetrahedra. The Ni–Zn bond length is 2.37 Å. All Ni–P bond lengths are 2.34 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to fourteen Ni atoms. In the second Zn site, Zn is bonded in a cuboctahedral geometry to twelve Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.