Materials Data on La8Al4I7 by Materials Project
La8Al4I7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are one shorter (3.23 Å) and two longer (3.27 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.45 Å. In the second La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are one shorter (3.23 Å) and two longer (3.26 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.29–3.44 Å. In the third La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are two shorter (3.23 Å) and one longer (3.27 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.38–3.41 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.58 Å. There are a spread of La–I bond distances ranging from 3.45–3.51 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.51 Å. There are a spread of La–I bond distances ranging from 3.32–3.51 Å. In the sixth La site, La is bonded in a 6-coordinate geometry to three Al and three I atoms. There are one shorter (3.16 Å) and two longer (3.22 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.31–3.42 Å. In the seventh La site, La is bonded in a 6-coordinate geometry to one Al and five I atoms. The La–Al bond length is 3.28 Å. There are a spread of La–I bond distances ranging from 3.23–3.49 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are two shorter (3.23 Å) and one longer (3.30 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.27–3.42 Å. In the ninth La site, La is bonded in a 6-coordinate geometry to one Al and five I atoms. The La–Al bond length is 3.27 Å. There are a spread of La–I bond distances ranging from 3.22–3.50 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are a spread of La–Al bond distances ranging from 3.22–3.28 Å. There are a spread of La–I bond distances ranging from 3.38–3.42 Å. In the eleventh La site, La is bonded in a 5-coordinate geometry to one Al and four I atoms. The La–Al bond length is 3.40 Å. There are a spread of La–I bond distances ranging from 3.24–3.34 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.59 Å. There are a spread of La–I bond distances ranging from 3.40–3.51 Å. In the thirteenth La site, La is bonded to three Al and four I atoms to form a mixture of distorted corner and edge-sharing LaAl3I4 pentagonal bipyramids. There are two shorter (3.25 Å) and one longer (3.26 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.26–3.45 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.26–3.59 Å. There are a spread of La–I bond distances ranging from 3.40–3.51 Å. In the fifteenth La site, La is bonded in a 6-coordinate geometry to three Al and three I atoms. There are one shorter (3.17 Å) and two longer (3.22 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.42 Å. In the sixteenth La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are a spread of La–Al bond distances ranging from 3.23–3.30 Å. There are a spread of La–I bond distances ranging from 3.27–3.42 Å. In the seventeenth La site, La is bonded in a 5-coordinate geometry to one Al and four I atoms. The La–Al bond length is 3.38 Å. There are a spread of La–I bond distances ranging from 3.24–3.33 Å. In the eighteenth La site, La is bonded in a 6-coordinate geometry to one Al and five I atoms. The La–Al bond length is 3.24 Å. There are a spread of La–I bond distances ranging from 3.21–3.58 Å. In the nineteenth La site, La is bonded in a 6-coordinate geometry to one Al and five I atoms. The La–Al bond length is 3.26 Å. There are a spread of La–I bond distances ranging from 3.22–3.58 Å. In the twentieth La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are a spread of La–Al bond distances ranging from 3.21–3.25 Å. There are a spread of La–I bond distances ranging from 3.31–3.45 Å. In the twenty-first La site, La is bonded in a 7-coordinate geometry to three Al and four I atoms. There are a spread of La–Al bond distances ranging from 3.21–3.25 Å. There are a spread of La–I bond distances ranging from 3.31–3.46 Å. In the twenty-second La site, La is bonded in a 7-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.57 Å. There are a spread of La–I bond distances ranging from 3.43–3.50 Å. In the twenty-third La site, La is bonded to three Al and four I atoms to form a mixture of distorted corner and edge-sharing LaAl3I4 pentagonal bipyramids. There are one shorter (3.25 Å) and two longer (3.26 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.26–3.44 Å. In the twenty-fourth La site, La is bonded in a 7-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.27–3.52 Å. There are a spread of La–I bond distances ranging from 3.33–3.50 Å. There are twelve 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 (2.61 Å) and two longer (2.63 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. Both Al–Al bond lengths are 2.63 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.66 Å) and one longer (2.67 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. The Al–Al bond length is 2.61 Å. In the seventh Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. In the eighth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.62–2.68 Å. In the ninth Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. In the tenth Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the eleventh Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the twelfth Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. There are twenty-one inequivalent I sites. In the first I site, I is bonded to six La atoms to form distorted edge-sharing ILa6 pentagonal pyramids. In the second I site, I is bonded to five La atoms to form distorted ILa5 trigonal bipyramids that share edges with two equivalent ILa6 octahedra and edges with two equivalent ILa5 trigonal bipyramids. In the third I site, I is bonded in a 3-coordinate geometry to three La atoms. In the fourth I site, I is bonded to six La atoms to form distorted edge-sharing ILa6 pentagonal pyramids. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the seventh I site, I is bonded in a distorted pentagonal planar geometry to five La atoms. In the eighth I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the ninth I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the tenth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the eleventh I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the twelfth I site, I is bonded in a distorted rectangular see-saw-like geometry to four La atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fifteenth I site, I is bonded in a 6-coordinate geometry to six La atoms. In the sixteenth I site, I is bonded to six La atoms to form distorted edge-sharing ILa6 pentagonal pyramids. In the seventeenth I site, I is bonded to five La atoms to form distorted ILa5 trigonal bipyramids that share edges with two equivalent ILa6 octahedra and edges with two equivalent ILa5 trigonal bipyramids. In the eighteenth I site, I is bonded in a distorted pentagonal planar geometry to five La atoms. In the nineteenth I site, I is bonded in a distorted see-saw-like geometry to four La atoms. In the twentieth I site, I is bonded in a 3-coordinate geometry to three La atoms. In the twenty-first I site, I is bonded to six La atoms to form distorted ILa6 octahedra that share edges with two equivalent ILa6 octahedra and edges with four ILa5 trigonal bipyramids.
- 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:
- 1280616
- Report Number(s):
- mp-646295
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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