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Title: Materials Data on NaMgP(CO3)2 by Materials Project

Abstract

NaMgP(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.40 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to onemore » Na1+, one Mg2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202863
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; NaMgP(CO3)2; C-Mg-Na-O-P
OSTI Identifier:
1678524
DOI:
https://doi.org/10.17188/1678524

Citation Formats

The Materials Project. Materials Data on NaMgP(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1678524.
The Materials Project. Materials Data on NaMgP(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1678524
The Materials Project. 2020. "Materials Data on NaMgP(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1678524. https://www.osti.gov/servlets/purl/1678524. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1678524,
title = {Materials Data on NaMgP(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMgP(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.51 Å. Mg2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.40 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All P–O bond lengths are 1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one P5+ atom.},
doi = {10.17188/1678524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}