Materials Data on Sr4Zn3Si5 by Materials Project

Abstract

Sr4Zn3Si5 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to three equivalent Zn and nine Si atoms to form a mixture of face and edge-sharing SrZn3Si9 cuboctahedra. All Sr–Zn bond lengths are 3.33 Å. There are three shorter (3.36 Å) and six longer (3.38 Å) Sr–Si bond lengths. In the second Sr site, Sr is bonded to six Zn and six Si atoms to form a mixture of face and edge-sharing SrZn6Si6 cuboctahedra. There are three shorter (3.36 Å) and three longer (3.37 Å) Sr–Zn bond lengths. There are three shorter (3.35 Å) and three longer (3.36 Å) Sr–Si bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. In the second Zn site, Zn is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Si atoms. All Zn–Si bond lengths are 2.46 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a distorted trigonal planar geometry to six Sr and three equivalent Zn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.46 Å. In the third Si site, Si is bonded in a distorted trigonal planar geometry to six equivalent Sr and three equivalent Zn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms.