Materials Data on La4B4I5 by Materials Project

Abstract

La4B4I5 crystallizes in the monoclinic Cm 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 to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.46 Å. In the second La+2.75+ site, La+2.75+ is bonded to four B+1.50- and four I1- atoms to form a mixture of distorted corner and edge-sharing LaB4I4 hexagonal bipyramids. There are two shorter (2.69 Å) and two longer (2.70 Å) La–B bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.47 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 I1- atoms. There are a spread of La–B bond distances ranging from 2.69–2.86 Å. There are a spread of La–I bond distances ranging from 3.32–3.62 Å. In the fourth La+2.75+ site, La+2.75+ is bonded in a 9-coordinate geometry to four B+1.50- and five I1- atoms. There are a spread of La–B bond distances ranging from 2.68–2.86 Å. There are a spread of La–I bond distances ranging from 3.33–3.61 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 is one shorter (1.61 Å) and two longer (1.69 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 1.95 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 five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La+2.75+ atoms. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to four La+2.75+ atoms. In the fifth I1- site, I1- is bonded in a distorted square co-planar geometry to four La+2.75+ atoms.