Materials Data on La4B4Cl5 by Materials Project

Abstract

La4B4Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Cl1- atoms. There are a spread of La–B bond distances ranging from 2.65–2.81 Å. There are a spread of La–Cl bond distances ranging from 2.96–3.08 Å. In the second La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Cl1- atoms. There are two shorter (2.66 Å) and two longer (2.69 Å) La–B bond lengths. There are one shorter (3.06 Å) and three longer (3.24 Å) La–Cl bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. There is two shorter (1.67 Å) and one longer (1.98 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 7-coordinate geometry to four La+2.75+ and three B+1.50- atoms. The B–B bond length is 1.59 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La+2.75+ atoms.