Materials Data on Sr8In4Cu3N5 by Materials Project

Abstract

Sr8Cu3In4N5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three In and three equivalent N atoms. There are two shorter (3.61 Å) and one longer (4.02 Å) Sr–In bond lengths. There are one shorter (2.52 Å) and two longer (2.64 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 3-coordinate geometry to two equivalent In and three N atoms. Both Sr–In bond lengths are 3.67 Å. There are two shorter (2.66 Å) and one longer (2.67 Å) Sr–N bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.89 Å. In the second Cu site, Cu is bonded in a linear geometry to two equivalent N atoms. Both Cu–N bond lengths are 1.93 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to six Sr and four equivalent In atoms. All In–In bond lengths are 3.11 Å. In the second In site, In is bonded in a 9-coordinate geometry to four equivalent Sr and five In atoms. The In–In bond length is 3.20 Å. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Sr and two equivalent Cu atoms to form corner-sharing NSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second N site, N is bonded to five Sr and one Cu atom to form NSr5Cu octahedra that share corners with three NSr4Cu2 octahedra and edges with four equivalent NSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 2–61°.