Materials Data on La4B4Br5 by Materials Project

Abstract

La4B4Br5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.84 Å. There are a spread of La–Br bond distances ranging from 3.08–3.36 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 Br1- atoms. There are two shorter (2.67 Å) and two longer (2.68 Å) La–B bond lengths. There are a spread of La–Br bond distances ranging from 3.08–3.29 Å. In the third La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five Br1- atoms. There are a spread of La–B bond distances ranging from 2.64–2.83 Å. There are a spread of La–Br bond distances ranging from 3.10–3.27 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 8-coordinate geometry to four B+1.50- and four Br1- atoms. All La–B bond lengths are 2.68 Å. There are a spread of La–Br bond distances ranging from 3.23–3.38 Å. There are three 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 are a spread of B–B bond distances ranging from 1.60–1.68 Å. 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 1.96 Å. In the third 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 are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three La+2.75+ atoms. In the second Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four La+2.75+ atoms. In the fifth Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La+2.75+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent La+2.75+ atoms.