Materials Data on Li6Ca12Re4N16O3 by Materials Project

Abstract

Li6Ca12Re4N16O3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to four N3- and one O2- atom. There are two shorter (2.10 Å) and two longer (2.66 Å) Li–N bond lengths. The Li–O bond length is 1.98 Å. Ca2+ is bonded to five N3- and one O2- atom to form distorted CaN5O octahedra that share corners with three equivalent CaN5O octahedra, corners with three equivalent ReN4 tetrahedra, edges with seven equivalent CaN5O octahedra, and an edgeedge with one ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Ca–N bond distances ranging from 2.44–2.85 Å. The Ca–O bond length is 2.34 Å. Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with nine equivalent CaN5O octahedra and edges with three equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 11–70°. There is one shorter (1.86 Å) and three longer (1.88 Å) Re–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three equivalent Li1+, three equivalent Ca2+, and one Re6+ atom. In the second N3- site, N3- is bonded to one Li1+, four equivalent Ca2+, and one Re6+ atom to form distorted NLiCa4Re octahedra that share a cornercorner with one OLi2Ca4 octahedra, corners with five equivalent NLiCa4Re octahedra, edges with two equivalent OLi2Ca4 octahedra, and edges with five equivalent NLiCa4Re octahedra. The corner-sharing octahedra tilt angles range from 9–84°. O2- is bonded to two equivalent Li1+ and four equivalent Ca2+ atoms to form OLi2Ca4 octahedra that share corners with four equivalent NLiCa4Re octahedra and edges with eight equivalent NLiCa4Re octahedra. The corner-sharing octahedral tilt angles are 16°.