U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaAs2 by Materials Project
Abstract
LaAs2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.09–3.28 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.24 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.07–3.32 Å. There are eight inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tiltmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29815
- 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; LaAs2; As-La
- OSTI Identifier:
- 1204268
- DOI:
- https://doi.org/10.17188/1204268
Citation Formats
The Materials Project. Materials Data on LaAs2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1204268.
The Materials Project. Materials Data on LaAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1204268
The Materials Project. 2020.
"Materials Data on LaAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1204268. https://www.osti.gov/servlets/purl/1204268. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1204268,
title = {Materials Data on LaAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {LaAs2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.33 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.09–3.28 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.08–3.24 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+1.50- atoms. There are a spread of La–As bond distances ranging from 3.07–3.32 Å. There are eight inequivalent As+1.50- sites. In the first As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.50 Å) and one longer (2.54 Å) As–As bond lengths. In the second As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tilt angles range from 39–47°. In the third As+1.50- site, As+1.50- is bonded to five La3+ and one As+1.50- atom to form a mixture of distorted edge, face, and corner-sharing AsLa5As octahedra. The corner-sharing octahedra tilt angles range from 39–50°. In the fourth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. There are one shorter (2.51 Å) and one longer (2.57 Å) As–As bond lengths. In the fifth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. The As–As bond length is 2.60 Å. In the sixth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to four La3+ and two As+1.50- atoms. The As–As bond length is 2.50 Å. In the seventh As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to five La3+ and one As+1.50- atom. In the eighth As+1.50- site, As+1.50- is bonded in a 6-coordinate geometry to five La3+ and one As+1.50- atom.},
doi = {10.17188/1204268},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Jul 20 00:00:00 EDT 2020},
month = {Mon Jul 20 00:00:00 EDT 2020}
}