Materials Data on La6Ni6P17 by Materials Project

Abstract

La6Ni6P17 crystallizes in the cubic I-43m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine P+1.59- atoms. There are a spread of La–P bond distances ranging from 2.95–3.24 Å. Ni+1.50+ is bonded in a square co-planar geometry to four equivalent P+1.59- atoms. All Ni–P bond lengths are 2.22 Å. There are three inequivalent P+1.59- sites. In the first P+1.59- site, P+1.59- is bonded in an octahedral geometry to six equivalent La3+ atoms. In the second P+1.59- site, P+1.59- is bonded in a 6-coordinate geometry to three equivalent La3+ and three equivalent P+1.59- atoms. All P–P bond lengths are 2.24 Å. In the third P+1.59- site, P+1.59- is bonded in a 2-coordinate geometry to three equivalent La3+, two equivalent Ni+1.50+, and one P+1.59- atom.