DOI: 10.17188/1278238
title: Materials Data on La9B3C6Br5 by Materials Project

description: La9B3C6Br5 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent La+2.89+ sites. In the first La+2.89+ site, La+2.89+ is bonded to three equivalent C4- and three equivalent Br1- atoms to form distorted LaC3Br3 octahedra that share corners with three equivalent LaC3Br3 octahedra, corners with three equivalent LaC4Br3 pentagonal bipyramids, edges with six equivalent LaC3Br3 octahedra, and edges with three equivalent LaC4Br3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–99°. There are one shorter (2.50 Å) and two longer (2.63 Å) La–C bond lengths. All La–Br bond lengths are 3.29 Å. In the second La+2.89+ site, La+2.89+ is bonded to three C4- and three Br1- atoms to form distorted LaC3Br3 octahedra that share corners with three equivalent LaC3Br3 octahedra, corners with four equivalent LaC4Br3 pentagonal bipyramids, edges with two equivalent LaC3Br3 octahedra, an edgeedge with one LaC4Br3 pentagonal bipyramid, and a faceface with one LaC4Br3 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 38–99°. There are one shorter (2.53 Å) and two longer (2.61 Å) La–C bond lengths. There are two shorter (3.29 Å) and one longer (3.35 Å) La–Br bond lengths. In the third La+2.89+ site, La+2.89+ is bonded to four C4- and three Br1- atoms to form distorted LaC4Br3 pentagonal bipyramids that share corners with seven LaC3Br3 octahedra, edges with four LaC3Br3 octahedra, a faceface with one LaC3Br3 octahedra, and faces with two equivalent LaC4Br3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–46°. There are two shorter (2.75 Å) and two longer (2.79 Å) La–C bond lengths. There are one shorter (3.15 Å) and two longer (3.32 Å) La–Br bond lengths. In the fourth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to three C4- and three Br1- atoms. There are one shorter (2.43 Å) and two longer (2.66 Å) La–C bond lengths. There are one shorter (3.32 Å) and two longer (3.41 Å) La–Br bond lengths. In the fifth La+2.89+ site, La+2.89+ is bonded in a 6-coordinate geometry to four equivalent C4- and two equivalent Br1- atoms. All La–C bond lengths are 2.81 Å. Both La–Br bond lengths are 3.30 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 150 degrees geometry to two C4- atoms. Both B–C bond lengths are 1.49 Å. In the second B1+ site, B1+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.49 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the second C4- site, C4- is bonded in a 1-coordinate geometry to five La+2.89+ and one B1+ atom. In the third C4- site, C4- is bonded in a 6-coordinate geometry to five La+2.89+ and one B1+ atom. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to five La+2.89+ atoms to form a mixture of distorted edge and corner-sharing BrLa5 trigonal bipyramids. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La+2.89+ atoms. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to six La+2.89+ atoms.