DOI: 10.17188/1275013
title: Materials Data on Ce10(B3C4)3 by Materials Project

description: Ce10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Ce+3.10+ sites. In the first Ce+3.10+ site, Ce+3.10+ is bonded to five C+3.83- atoms to form distorted CeC5 trigonal bipyramids that share a cornercorner with one CeC7 pentagonal bipyramid, corners with two equivalent CeC5 trigonal bipyramids, edges with two equivalent CeC7 pentagonal bipyramids, and an edgeedge with one CeC5 trigonal bipyramid. There are a spread of Ce–C bond distances ranging from 2.42–2.76 Å. In the second Ce+3.10+ site, Ce+3.10+ is bonded to seven C+3.83- atoms to form distorted CeC7 pentagonal bipyramids that share corners with two equivalent CCe5C octahedra, corners with two equivalent CeC7 pentagonal bipyramids, corners with four CeC5 trigonal bipyramids, an edgeedge with one CeC7 pentagonal bipyramid, edges with two equivalent CeC5 trigonal bipyramids, and a faceface with one CeC5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–115°. There are a spread of Ce–C bond distances ranging from 2.65–2.93 Å. In the third Ce+3.10+ site, Ce+3.10+ is bonded in a 6-coordinate geometry to six C+3.83- atoms. There are a spread of Ce–C bond distances ranging from 2.48–3.08 Å. In the fourth Ce+3.10+ site, Ce+3.10+ is bonded in a 7-coordinate geometry to seven C+3.83- atoms. There are a spread of Ce–C bond distances ranging from 2.57–3.23 Å. In the fifth Ce+3.10+ site, Ce+3.10+ is bonded to five C+3.83- atoms to form distorted CeC5 trigonal bipyramids that share a cornercorner with one CCe5C octahedra, corners with three equivalent CeC7 pentagonal bipyramids, corners with two equivalent CeC5 trigonal bipyramids, an edgeedge with one CeC5 trigonal bipyramid, and a faceface with one CeC7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 111°. There are a spread of Ce–C bond distances ranging from 2.56–2.75 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two C+3.83- atoms. There is one shorter (1.51 Å) and one longer (1.52 Å) B–C bond length. In the second B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two C+3.83- atoms. There is one shorter (1.48 Å) and one longer (1.52 Å) B–C bond length. In the third B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.83- atoms. Both B–C bond lengths are 1.48 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two C+3.83- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.83- atom. The B–C bond length is 1.47 Å. There are six inequivalent C+3.83- sites. In the first C+3.83- site, C+3.83- is bonded to five Ce+3.10+ and one C+3.83- atom to form CCe5C octahedra that share corners with three equivalent CCe5B octahedra, corners with two equivalent CeC7 pentagonal bipyramids, a cornercorner with one CeC5 trigonal bipyramid, and an edgeedge with one CCe5B octahedra. The corner-sharing octahedra tilt angles range from 5–76°. The C–C bond length is 1.39 Å. In the second C+3.83- site, C+3.83- is bonded in a distorted bent 150 degrees geometry to five Ce+3.10+ and two B+1.67+ atoms. In the third C+3.83- site, C+3.83- is bonded in a 1-coordinate geometry to five Ce+3.10+, one B+1.67+, and one C+3.83- atom. In the fourth C+3.83- site, C+3.83- is bonded to five Ce+3.10+ and one B+1.67+ atom to form a mixture of distorted edge and corner-sharing CCe5B octahedra. The corner-sharing octahedra tilt angles range from 5–76°. In the fifth C+3.83- site, C+3.83- is bonded in a distorted bent 150 degrees geometry to five Ce+3.10+ and two B+1.67+ atoms. In the sixth C+3.83- site, C+3.83- is bonded in a distorted bent 150 degrees geometry to five Ce+3.10+ and two B+1.67+ atoms.