Materials Data on La10(B3C4)3 by Materials Project

Abstract

La10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.61–3.03 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.66–3.08 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.67–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of La–C bond distances ranging from 2.76–2.98 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the second B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the third B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two C+3.75- atoms. There is one shorter (1.35 Å) and one longer (1.36 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four La3+ and two B+1.67+ atoms. In the third C+3.75- site, C+3.75- is bonded to five La3+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CLa5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the fourth C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five La3+ and one C+3.75- atom to form a mixture of edge and corner-sharing CLa5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five La3+, one B+1.67+, and one C+3.75- atom.