Materials Data on SrNi5As3 by Materials Project

Abstract

SrNi5As3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Sr–As bond distances ranging from 3.17–3.40 Å. There are three inequivalent Ni+1.40+ sites. In the first Ni+1.40+ site, Ni+1.40+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.30–2.44 Å. In the second Ni+1.40+ site, Ni+1.40+ is bonded in a square co-planar geometry to four equivalent As3- atoms. All Ni–As bond lengths are 2.44 Å. In the third Ni+1.40+ site, Ni+1.40+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.39–2.42 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to two equivalent Sr2+ and seven Ni+1.40+ atoms. In the second As3- site, As3- is bonded in a 9-coordinate geometry to three equivalent Sr2+ and six Ni+1.40+ atoms.