Materials Data on Sr(GaAs)2 by Materials Project

Abstract

Sr(GaAs)2 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are two shorter (3.09 Å) and four longer (3.15 Å) Sr–As bond lengths. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are four shorter (3.11 Å) and two longer (3.15 Å) Sr–As bond lengths. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form edge-sharing SrAs6 octahedra. There are a spread of Sr–As bond distances ranging from 3.17–3.26 Å. There are four inequivalent Ga2+ sites. In the first Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.54 Å) and two longer (2.58 Å) Ga–As bond lengths. In the second Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.54 Å) and two longer (2.56 Å) Ga–As bond lengths. In the third Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are two shorter (2.56 Å) and one longer (2.58 Å) Ga–As bond lengths. In the fourth Ga2+ site, Ga2+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. All Ga–As bond lengths are 2.58 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the second As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the third As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourth As3- site, As3- is bonded to three Sr2+ and three Ga2+ atoms to form a mixture of corner and edge-sharing AsSr3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 0–78°.