Materials Data on La20Mn8Te7C12 by Materials Project

Abstract

La20Mn8C12Te7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent La+2.30+ sites. In the first La+2.30+ site, La+2.30+ is bonded in a distorted L-shaped geometry to two equivalent C4- and three Te2- atoms. Both La–C bond lengths are 2.52 Å. There are two shorter (3.37 Å) and one longer (3.95 Å) La–Te bond lengths. In the second La+2.30+ site, La+2.30+ is bonded to three equivalent C4- and three equivalent Te2- atoms to form a mixture of distorted corner and edge-sharing LaTe3C3 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. All La–C bond lengths are 2.70 Å. All La–Te bond lengths are 3.39 Å. Mn2+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Mn–C bond lengths are 1.94 Å. C4- is bonded to four La+2.30+ and two equivalent Mn2+ atoms to form distorted CLa4Mn2 octahedra that share corners with two equivalent TeLa12 cuboctahedra and edges with five equivalent CLa4Mn2 octahedra. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight La+2.30+ atoms. In the second Te2- site, Te2- is bonded to twelve equivalent La+2.30+ atoms to form TeLa12 cuboctahedra that share corners with twenty-four equivalent CLa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 43°.