Materials Data on La5C2I9 by Materials Project
La5C2I9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six I1- atoms. There are one shorter (2.50 Å) and one longer (2.53 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.34–3.70 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to two C3- and six I1- atoms. There are one shorter (2.50 Å) and one longer (2.52 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.31–3.60 Å. In the third La3+ site, La3+ is bonded in a 1-coordinate geometry to one C3- and six I1- atoms. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.22–3.54 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to two C3- and five I1- atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) La–C bond lengths. There are a spread of La–I bond distances ranging from 3.25–3.44 Å. In the fifth La3+ site, La3+ is bonded to one C3- and five I1- atoms to form distorted corner-sharing LaCI5 octahedra. The corner-sharing octahedral tilt angles are 52°. The La–C bond length is 2.35 Å. There are a spread of La–I bond distances ranging from 3.16–3.49 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. The C–C bond length is 1.47 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four La3+ and one C3- atom. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three La3+ atoms.
- 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:
- 1276254
- Report Number(s):
- mp-571432
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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