U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba3(Si2P3)2 by Materials Project
Abstract
(Ba)3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of six barium molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Si4- and two P+1.67+ atoms. There are one shorter (2.38 Å) and one longer (2.53 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.26 Å. In the second Si4- site, Si4- is bonded to four P+1.67+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.33 Å. There are four inequivalent P+1.67+ sites. In the first P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms. The P–Si bond length is 2.26 Å. In the second P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms.
- Publication Date:
- Other Number(s):
- mp-27887
- 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; Ba-P-Si; Ba3(Si2P3)2; crystal structure
- OSTI Identifier:
- 1202049
- DOI:
- https://doi.org/10.17188/1202049
Citation Formats
Materials Data on Ba3(Si2P3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202049.
Materials Data on Ba3(Si2P3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1202049
2020.
"Materials Data on Ba3(Si2P3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1202049. https://www.osti.gov/servlets/purl/1202049. Pub date:Wed Jul 22 20:00:00 EDT 2020
@article{osti_1202049,
title = {Materials Data on Ba3(Si2P3)2 by Materials Project},
abstractNote = {(Ba)3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of six barium molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Si4- and two P+1.67+ atoms. There are one shorter (2.38 Å) and one longer (2.53 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.26 Å. In the second Si4- site, Si4- is bonded to four P+1.67+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.33 Å. There are four inequivalent P+1.67+ sites. In the first P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms. The P–Si bond length is 2.26 Å. In the second P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms.},
doi = {10.17188/1202049},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}