Materials Data on La4C2Br5 by Materials Project
Abstract
La4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four equivalent C+3.50- and four Br1- atoms to form distorted LaC4Br4 hexagonal bipyramids that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with three equivalent LaC4Br4 hexagonal bipyramids, edges with four equivalent LaCBr4 square pyramids, and faces with three equivalent LaC4Br4 hexagonal bipyramids. All La–C bond lengths are 2.74 Å. There are two shorter (3.12 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to one C+3.50- and four equivalent Br1- atoms to form distorted LaCBr4 square pyramids that share edges with four equivalent LaC4Br4 hexagonal bipyramids and edges with two equivalent LaCBr4 square pyramids. The La–C bond length is 2.31 Å. All La–Br bond lengths are 3.06 Å. C+3.50- is bonded in a 6-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-569873
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; La4C2Br5; Br-C-La
- OSTI Identifier:
- 1275309
- DOI:
- https://doi.org/10.17188/1275309
Citation Formats
The Materials Project. Materials Data on La4C2Br5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1275309.
The Materials Project. Materials Data on La4C2Br5 by Materials Project. United States. doi:https://doi.org/10.17188/1275309
The Materials Project. 2020.
"Materials Data on La4C2Br5 by Materials Project". United States. doi:https://doi.org/10.17188/1275309. https://www.osti.gov/servlets/purl/1275309. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1275309,
title = {Materials Data on La4C2Br5 by Materials Project},
author = {The Materials Project},
abstractNote = {La4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four equivalent C+3.50- and four Br1- atoms to form distorted LaC4Br4 hexagonal bipyramids that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with three equivalent LaC4Br4 hexagonal bipyramids, edges with four equivalent LaCBr4 square pyramids, and faces with three equivalent LaC4Br4 hexagonal bipyramids. All La–C bond lengths are 2.74 Å. There are two shorter (3.12 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to one C+3.50- and four equivalent Br1- atoms to form distorted LaCBr4 square pyramids that share edges with four equivalent LaC4Br4 hexagonal bipyramids and edges with two equivalent LaCBr4 square pyramids. The La–C bond length is 2.31 Å. All La–Br bond lengths are 3.06 Å. C+3.50- is bonded in a 6-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La3+ atoms.},
doi = {10.17188/1275309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}