U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LaSiAs3 by Materials Project
Abstract
LaSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.10–3.41 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.09–3.37 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+more »
- Publication Date:
- Other Number(s):
- mp-541249
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; As-La-Si; LaSiAs3; crystal structure
- OSTI Identifier:
- 1265012
- DOI:
- https://doi.org/10.17188/1265012
Citation Formats
Materials Data on LaSiAs3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1265012.
Materials Data on LaSiAs3 by Materials Project. United States. doi:https://doi.org/10.17188/1265012
2020.
"Materials Data on LaSiAs3 by Materials Project". United States. doi:https://doi.org/10.17188/1265012. https://www.osti.gov/servlets/purl/1265012. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1265012,
title = {Materials Data on LaSiAs3 by Materials Project},
abstractNote = {LaSiAs3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.10–3.41 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine As+2.33- atoms. There are a spread of La–As bond distances ranging from 3.09–3.37 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.39 Å. In the second Si4+ site, Si4+ is bonded to four As+2.33- atoms to form corner-sharing SiAs4 tetrahedra. There are a spread of Si–As bond distances ranging from 2.34–2.40 Å. There are six inequivalent As+2.33- sites. In the first As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the second As+2.33- site, As+2.33- is bonded in a distorted rectangular see-saw-like geometry to one La3+ and three Si4+ atoms. In the third As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fourth As+2.33- site, As+2.33- is bonded to four La3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing AsLa4Si trigonal bipyramids. In the fifth As+2.33- site, As+2.33- is bonded in a distorted hexagonal planar geometry to four La3+ and two equivalent As+2.33- atoms. Both As–As bond lengths are 2.56 Å. In the sixth As+2.33- site, As+2.33- is bonded in a 6-coordinate geometry to four La3+ and two equivalent As+2.33- atoms.},
doi = {10.17188/1265012},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}