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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1195950
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; NaLaP2H4CO7; C-H-La-Na-O-P
OSTI Identifier:
1716918
DOI:
https://doi.org/10.17188/1716918

Citation Formats

The Materials Project. Materials Data on NaLaP2H4CO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1716918.
The Materials Project. Materials Data on NaLaP2H4CO7 by Materials Project. United States. doi:https://doi.org/10.17188/1716918
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1716918,
title = {Materials Data on NaLaP2H4CO7 by Materials Project},
author = {The 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}
}