Materials Data on Sr14MnSb11 by Materials Project

Abstract

Sr14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.35–3.56 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with four SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.58 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.89 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. All Mn–Sb bond lengths are 2.79 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Sr2+ and two equivalent Sb+2.73- atoms. Both Sb–Sb bond lengths are 3.31 Å. In the second Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.73- atom.