U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2PSe3 by Materials Project
Abstract
Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.
- Publication Date:
- Other Number(s):
- mp-567228
- 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; Na-P-Se; Na2PSe3; crystal structure
- OSTI Identifier:
- 1272847
- DOI:
- https://doi.org/10.17188/1272847
Citation Formats
Materials Data on Na2PSe3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272847.
Materials Data on Na2PSe3 by Materials Project. United States. doi:https://doi.org/10.17188/1272847
2020.
"Materials Data on Na2PSe3 by Materials Project". United States. doi:https://doi.org/10.17188/1272847. https://www.osti.gov/servlets/purl/1272847. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1272847,
title = {Materials Data on Na2PSe3 by Materials Project},
abstractNote = {Na2PSe3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of distorted corner and edge-sharing NaSe6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Na–Se bond distances ranging from 3.06–3.23 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.14–3.22 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) P–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Na1+ and one P4+ atom.},
doi = {10.17188/1272847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}