Materials Data on La11(MnC6)3 by Materials Project

Abstract

La11(MnC6)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.73–3.14 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to seven C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.64–2.96 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine C+2.17- atoms. There are a spread of La–C bond distances ranging from 2.73–3.19 Å. In the fourth La3+ site, La3+ is bonded to six C+2.17- atoms to form distorted face-sharing LaC6 octahedra. There are three shorter (2.61 Å) and three longer (2.78 Å) La–C bond lengths. In the fifth La3+ site, La3+ is bonded to six C+2.17- atoms to form distorted face-sharing LaC6 octahedra. There are three shorter (2.63 Å) and three longer (2.78 Å) La–C bond lengths. Mn2+ is bonded in a trigonal planar geometry to three C+2.17- atoms. There is two shorter (1.80 Å) and one longer (1.81 Å) Mn–C bond length. There are six inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom. The C–C bond length is 1.34 Å. In the second C+2.17- site, C+2.17- is bonded in a 7-coordinate geometry to six La3+ and one C+2.17- atom. The C–C bond length is 1.35 Å. In the third C+2.17- site, C+2.17- is bonded in a 5-coordinate geometry to five La3+ and one C+2.17- atom. The C–C bond length is 1.34 Å. In the fourth C+2.17- site, C+2.17- is bonded in a 5-coordinate geometry to six La3+ and one C+2.17- atom. In the fifth C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom. In the sixth C+2.17- site, C+2.17- is bonded in a 6-coordinate geometry to four La3+, one Mn2+, and one C+2.17- atom.