Materials Data on Sr2LiTaN3F by Materials Project

Abstract

LiSr2TaN3F crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to two N3- and two equivalent F1- atoms to form distorted LiN2F2 tetrahedra that share corners with two equivalent LiN2F2 tetrahedra and corners with three equivalent TaN4 tetrahedra. There are one shorter (2.08 Å) and one longer (2.15 Å) Li–N bond lengths. There is one shorter (1.92 Å) and one longer (1.97 Å) Li–F bond length. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of Sr–N bond distances ranging from 2.70–3.02 Å. There are one shorter (2.88 Å) and one longer (2.90 Å) Sr–F bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to four N3- and two equivalent F1- atoms. There are a spread of Sr–N bond distances ranging from 2.61–2.71 Å. There are one shorter (2.56 Å) and one longer (2.62 Å) Sr–F bond lengths. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with three equivalent LiN2F2 tetrahedra. There are a spread of Ta–N bond distances ranging from 1.93–2.02 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing NSr5Ta octahedra. The corner-sharing octahedra tilt angles range from 21–24°. In the second N3- site, N3- is bonded in a 2-coordinate geometry to one Li1+, three Sr2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to one Li1+, two Sr2+, and two equivalent Ta5+ atoms. F1- is bonded in a 2-coordinate geometry to two equivalent Li1+ and four Sr2+ atoms.