DOI: 10.17188/1281759
title: Materials Data on La4B2CI5 by Materials Project

description: La4B2CI5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La+2.25+ sites. In the first La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are three shorter (2.67 Å) and one longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 Å. In the second La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.72 Å. In the third La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.30 Å. There are a spread of La–I bond distances ranging from 3.22–3.54 Å. In the fourth La+2.25+ site, La+2.25+ is bonded in a 7-coordinate geometry to two B and five I1- atoms. There are one shorter (2.67 Å) and one longer (2.69 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.28–3.75 Å. In the fifth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four B and four I1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the sixth La+2.25+ site, La+2.25+ is bonded to one C4- and five I1- atoms to form distorted edge-sharing LaCI5 octahedra. The La–C bond length is 2.31 Å. There are a spread of La–I bond distances ranging from 3.23–3.55 Å. In the seventh La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are a spread of La–C bond distances ranging from 2.82–2.84 Å. There are a spread of La–I bond distances ranging from 3.32–3.43 Å. In the eighth La+2.25+ site, La+2.25+ is bonded in a 8-coordinate geometry to four C4- and four I1- atoms. There are three shorter (2.83 Å) and one longer (2.84 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.34–3.45 Å. There are four inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There is two shorter (1.67 Å) and one longer (1.95 Å) B–B bond length. In the second B site, B is bonded in a distorted pentagonal planar geometry to two La+2.25+ and three B atoms. There is one shorter (1.60 Å) and one longer (1.67 Å) B–B bond length. In the third B site, B is bonded in a 5-coordinate geometry to two La+2.25+ and three B atoms. The B–B bond length is 1.67 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to four La+2.25+ and three B atoms. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. The C–C bond length is 1.39 Å. In the second C4- site, C4- is bonded in a 2-coordinate geometry to five La+2.25+ and one C4- atom. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the fourth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.25+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms. In the eighth I1- site, I1- is bonded in a 4-coordinate geometry to four La+2.25+ atoms. In the ninth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.25+ atoms. In the tenth I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.25+ atoms.