DOI: 10.17188/1204427
title: Materials Data on La3C2Br3 by Materials Project

description: La3C2Br3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share edges with two equivalent LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, edges with two equivalent LaC3Br4 pentagonal bipyramids, and faces with two equivalent LaC4Br4 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.86 Å) La–C bond lengths. There are two shorter (3.06 Å) and two longer (3.46 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share a cornercorner with one LaC3Br4 pentagonal bipyramid, an edgeedge with one LaC2Br4 octahedra, edges with two equivalent LaC3Br4 pentagonal bipyramids, and faces with three LaC4Br4 hexagonal bipyramids. There are a spread of La–C bond distances ranging from 2.60–2.85 Å. There are a spread of La–Br bond distances ranging from 3.10–3.40 Å. In the third La3+ site, La3+ is bonded to three C3- and four Br1- atoms to form distorted LaC3Br4 pentagonal bipyramids that share a cornercorner with one LaC4Br4 hexagonal bipyramid, edges with four LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, an edgeedge with one LaC3Br4 pentagonal bipyramid, and a faceface with one LaC4Br4 hexagonal bipyramid. There are a spread of La–C bond distances ranging from 2.39–2.79 Å. There are a spread of La–Br bond distances ranging from 3.06–3.36 Å. In the fourth La3+ site, La3+ is bonded to four C3- and four Br1- atoms to form LaC4Br4 hexagonal bipyramids that share a cornercorner with one LaC2Br4 octahedra, edges with two LaC4Br4 hexagonal bipyramids, an edgeedge with one LaC2Br4 octahedra, an edgeedge with one LaC3Br4 pentagonal bipyramid, faces with two equivalent LaC4Br4 hexagonal bipyramids, and a faceface with one LaC3Br4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of La–C bond distances ranging from 2.62–2.85 Å. There are a spread of La–Br bond distances ranging from 3.09–3.34 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are a spread of La–C bond distances ranging from 2.34–2.78 Å. There are a spread of La–Br bond distances ranging from 3.13–3.24 Å. In the sixth La3+ site, La3+ is bonded to two equivalent C3- and four Br1- atoms to form LaC2Br4 octahedra that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with five LaC4Br4 hexagonal bipyramids, and edges with two equivalent LaC3Br4 pentagonal bipyramids. Both La–C bond lengths are 2.39 Å. There are two shorter (3.10 Å) and two longer (3.24 Å) La–Br bond lengths. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to three C3- and four Br1- atoms. There are one shorter (2.34 Å) and two longer (2.75 Å) La–C bond lengths. There are a spread of La–Br bond distances ranging from 3.12–3.25 Å. There are four inequivalent C3- sites. In the first C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the second C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. In the third C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. The C–C bond length is 1.40 Å. In the fourth C3- site, C3- is bonded in a 6-coordinate geometry to five La3+ and one C3- atom. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La3+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted see-saw-like geometry to four La3+ atoms.