Materials Data on La10Al5I8 by Materials Project
La10Al5I8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with two equivalent LaAlI5 octahedra, edges with three LaAl2I4 octahedra, and edges with two equivalent LaAl3I4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (3.22 Å) and one longer (3.28 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.48 Å. In the second La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.54 Å. There are two shorter (3.37 Å) and one longer (3.54 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Al and four I atoms to form LaAl2I4 octahedra that share corners with three LaAlI5 octahedra, edges with seven LaAlI5 octahedra, and edges with two equivalent LaAl3I4 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. Both La–Al bond lengths are 3.03 Å. There are a spread of La–I bond distances ranging from 3.32–3.39 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of La–Al bond distances ranging from 3.23–3.34 Å. Both La–I bond lengths are 3.27 Å. In the fifth La site, La is bonded to one Al and five I atoms to form LaAlI5 octahedra that share corners with two LaAlI5 octahedra, corners with two equivalent LaAl3I4 pentagonal bipyramids, edges with eight LaAlI5 octahedra, and an edgeedge with one LaAl3I4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–2°. The La–Al bond length is 2.97 Å. There are a spread of La–I bond distances ranging from 3.30–3.40 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the third Al site, Al is bonded to six La atoms to form AlLa6 octahedra that share corners with four equivalent ILa5 square pyramids, edges with two equivalent AlLa6 octahedra, and edges with six ILa5 square pyramids. There are four inequivalent I sites. In the first I site, I is bonded to five La atoms to form ILa5 square pyramids that share corners with two equivalent AlLa6 octahedra, an edgeedge with one AlLa6 octahedra, and edges with four ILa5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second I site, I is bonded in a 4-coordinate geometry to four La atoms. In the third I site, I is bonded in a see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to five La atoms to form ILa5 square pyramids that share edges with two equivalent AlLa6 octahedra and edges with four ILa5 square pyramids.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1662203
- Report Number(s):
- mp-1211500
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on La8Al4I7 by Materials Project
Materials Data on La3(AlI)2 by Materials Project