Materials Data on La15B14C19 by Materials Project

Abstract

La15B14C19 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.64–3.01 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to six C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.68–3.22 Å. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.53–3.12 Å. In the fourth La3+ site, La3+ is bonded to seven C+3.95- atoms to form distorted LaC7 pentagonal bipyramids that share a cornercorner with one LaC6 octahedra, a cornercorner with one CLa5C octahedra, corners with three LaC7 pentagonal bipyramids, a cornercorner with one LaC5 trigonal bipyramid, an edgeedge with one LaC7 pentagonal bipyramid, and a faceface with one LaC7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 99–110°. There are a spread of La–C bond distances ranging from 2.75–3.00 Å. In the fifth La3+ site, La3+ is bonded to five C+3.95- atoms to form distorted LaC5 trigonal bipyramids that share a cornercorner with one LaC6 octahedra, corners with two LaC7 pentagonal bipyramids, a cornercorner with one LaC5 trigonal bipyramid, an edgeedge with one LaC6 octahedra, an edgeedge with one LaC7 pentagonal bipyramid, and an edgeedge with one LaC5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 24°. There are a spread of La–C bond distances ranging from 2.56–2.96 Å. In the sixth La3+ site, La3+ is bonded to seven C+3.95- atoms to form distorted LaC7 pentagonal bipyramids that share a cornercorner with one LaC6 octahedra, a cornercorner with one CLa5C octahedra, a cornercorner with one LaC7 pentagonal bipyramid, a cornercorner with one LaC5 trigonal bipyramid, an edgeedge with one LaC7 pentagonal bipyramid, an edgeedge with one LaC5 trigonal bipyramid, and a faceface with one LaC7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 64–110°. There are a spread of La–C bond distances ranging from 2.70–3.07 Å. In the seventh La3+ site, La3+ is bonded to six C+3.95- atoms to form distorted LaC6 octahedra that share corners with four LaC7 pentagonal bipyramids, corners with two equivalent LaC5 trigonal bipyramids, and edges with two equivalent LaC5 trigonal bipyramids. There are a spread of La–C bond distances ranging from 2.77–2.84 Å. In the eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to five C+3.95- atoms. There are a spread of La–C bond distances ranging from 2.71–2.83 Å. There are seven inequivalent B+2.14+ sites. In the first B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the second B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the third B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. There is one shorter (1.48 Å) and one longer (1.51 Å) B–C bond length. In the fourth B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C+3.95- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the fifth B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. Both B–C bond lengths are 1.49 Å. In the sixth B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C+3.95- atoms. Both B–C bond lengths are 1.46 Å. In the seventh B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C+3.95- atoms. Both B–C bond lengths are 1.46 Å. There are ten inequivalent C+3.95- sites. In the first C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to four La3+ and two B+2.14+ atoms. In the second C+3.95- site, C+3.95- is bonded in a 6-coordinate geometry to five La3+ and one B+2.14+ atom. In the third C+3.95- site, C+3.95- is bonded in a 1-coordinate geometry to four La3+, one B+2.14+, and one C+3.95- atom. The C–C bond length is 1.35 Å. In the fourth C+3.95- site, C+3.95- is bonded to five La3+ and one C+3.95- atom to form distorted CLa5C octahedra that share a cornercorner with one CLa5B octahedra and corners with two LaC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 77°. In the fifth C+3.95- site, C+3.95- is bonded to five La3+ and one B+2.14+ atom to form distorted CLa5B octahedra that share corners with two CLa5C octahedra and an edgeedge with one CLa5B octahedra. The corner-sharing octahedra tilt angles range from 0–77°. In the sixth C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to four La3+ and two B+2.14+ atoms. In the seventh C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+2.14+ atoms. In the eighth C+3.95- site, C+3.95- is bonded in a bent 150 degrees geometry to five La3+ and two B+2.14+ atoms. In the ninth C+3.95- site, C+3.95- is bonded in a distorted bent 150 degrees geometry to five La3+ and two B+2.14+ atoms. In the tenth C+3.95- site, C+3.95- is bonded in a distorted linear geometry to four La3+ and two equivalent B+2.14+ atoms.