U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaLaP2H4CO7 by Materials Project
Abstract
NaLaCP2H4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.70 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–Omore »
- Publication Date:
- Other Number(s):
- mp-1195950
- 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; C-H-La-Na-O-P; NaLaP2H4CO7; crystal structure
- OSTI Identifier:
- 1716918
- DOI:
- https://doi.org/10.17188/1716918
Citation Formats
Materials Data on NaLaP2H4CO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1716918.
Materials Data on NaLaP2H4CO7 by Materials Project. United States. doi:https://doi.org/10.17188/1716918
2020.
"Materials Data on NaLaP2H4CO7 by Materials Project". United States. doi:https://doi.org/10.17188/1716918. https://www.osti.gov/servlets/purl/1716918. Pub date:Fri May 01 04:00:00 UTC 2020
@article{osti_1716918,
title = {Materials Data on NaLaP2H4CO7 by Materials Project},
abstractNote = {NaLaCP2H4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.46 Å. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.70 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form corner-sharing PCO3 tetrahedra. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent La3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one La3+, and one P5+ atom.},
doi = {10.17188/1716918},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}