Materials Data on Ni5Ge2P3 by Materials Project

Abstract

Ni5Ge2P3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight germanium molecules and two Ni5GeP3 sheets oriented in the (0, 0, 1) direction. In each Ni5GeP3 sheet, there are five inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni1+ site, Ni1+ is bonded to six P3- atoms to form a mixture of face, edge, and corner-sharing NiP6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ni–P bond distances ranging from 2.28–2.42 Å. In the third Ni1+ site, Ni1+ is bonded in a bent 150 degrees geometry to two equivalent P3- atoms. There are one shorter (2.23 Å) and one longer (2.36 Å) Ni–P bond lengths. In the fourth Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to one Ge2+ and four P3- atoms. The Ni–Ge bond length is 2.36 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.40 Å. In the fifth Ni1+ site, Ni1+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Ni–P bond distances ranging from 2.24–2.33 Å. Ge2+ is bonded in a 3-coordinate geometry to one Ni1+ atom. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to six Ni1+ atoms. In the third P3- site, P3- is bonded in a 5-coordinate geometry to five Ni1+ atoms.