Materials Data on Cr5NiAs3 by Materials Project

Abstract

Cr5NiAs3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to two equivalent Ni and five As atoms. Both Cr–Ni bond lengths are 2.83 Å. There are one shorter (2.61 Å) and four longer (2.67 Å) Cr–As bond lengths. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are one shorter (2.58 Å) and four longer (2.64 Å) Cr–As bond lengths. In the third Cr site, Cr is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Cr–As bond distances ranging from 2.43–2.47 Å. Ni is bonded in a 4-coordinate geometry to two equivalent Cr and four As atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Ni–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to eight Cr and one Ni atom. In the second As site, As is bonded in a 9-coordinate geometry to seven Cr and two equivalent Ni atoms.