Materials Data on In2Ni3Se2 by Materials Project

Abstract

Ni3In2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four In and two equivalent Se atoms. There are two shorter (2.74 Å) and two longer (2.87 Å) Ni–In bond lengths. Both Ni–Se bond lengths are 2.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Ni and six equivalent Se atoms to form InNi6Se6 cuboctahedra that share corners with six equivalent InNi6Se6 cuboctahedra, edges with six equivalent InNi6Se6 cuboctahedra, and faces with six equivalent InNi6Se2 hexagonal bipyramids. All In–Se bond lengths are 3.25 Å. In the second In site, In is bonded to six equivalent Ni and two equivalent Se atoms to form InNi6Se2 hexagonal bipyramids that share corners with six equivalent InNi6Se2 hexagonal bipyramids and faces with six equivalent InNi6Se6 cuboctahedra. Both In–Se bond lengths are 3.14 Å. Se is bonded in a 7-coordinate geometry to three equivalent Ni and four In atoms.