Materials Data on NiMo4O15 by Materials Project

Abstract

Mo4NiO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.22 Å. Ni is bonded in an octahedral geometry to six O atoms. There are four shorter (2.03 Å) and two longer (2.06 Å) Ni–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the second O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the third O site, O is bonded in a linear geometry to two equivalent Mo atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to three Mo atoms. In the sixth O site, O is bonded in a linear geometry to two Mo atoms. In the seventh O site, O is bonded in a linear geometry to one Mo and one Ni atom. In the eighth O site, O is bonded in a single-bond geometry to one Mo atom.