Materials Data on Si2Ni7P5 by Materials Project

Abstract

(Ni)3(Ni2SiP)2(P)3 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of twelve nickel molecules; twelve phosphine molecules; and two Ni2SiP sheets oriented in the (0, 0, 1) direction. In each Ni2SiP sheet, there are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.58 Å. In the second Ni1+ site, Ni1+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. There are one shorter (2.38 Å) and one longer (2.49 Å) Ni–Si bond lengths. Si4- is bonded in a 7-coordinate geometry to six Ni1+ and one P+0.20+ atom. The Si–P bond length is 2.84 Å. P+0.20+ is bonded in a 1-coordinate geometry to one Si4- atom.