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Title: Materials Data on NaMnPH2(CO3)2 by Materials Project

Abstract

NaMnPH2(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.43 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C1+ site, C1+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–Omore » bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one C1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, one C1+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn2+, and one C1+ atom.« less

Publication Date:
Other Number(s):
mp-1204020
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; NaMnPH2(CO3)2; C-H-Mn-Na-O-P
OSTI Identifier:
1664144
DOI:
https://doi.org/10.17188/1664144

Citation Formats

The Materials Project. Materials Data on NaMnPH2(CO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1664144.
The Materials Project. Materials Data on NaMnPH2(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1664144
The Materials Project. 2019. "Materials Data on NaMnPH2(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1664144. https://www.osti.gov/servlets/purl/1664144. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1664144,
title = {Materials Data on NaMnPH2(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaMnPH2(CO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.49 Å. Mn2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.43 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C1+ site, C1+ is bonded in a water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.44 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Mn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one C1+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, one C1+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn2+, and one C1+ atom.},
doi = {10.17188/1664144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}