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Title: Materials Data on Na4Mn2P(CO4)4 by Materials Project

Abstract

Na4Mn2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. Inmore » the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom.« less

Publication Date:
Other Number(s):
mp-782649
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; Na4Mn2P(CO4)4; C-Mn-Na-O-P
OSTI Identifier:
1307650
DOI:
https://doi.org/10.17188/1307650

Citation Formats

The Materials Project. Materials Data on Na4Mn2P(CO4)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307650.
The Materials Project. Materials Data on Na4Mn2P(CO4)4 by Materials Project. United States. doi:https://doi.org/10.17188/1307650
The Materials Project. 2020. "Materials Data on Na4Mn2P(CO4)4 by Materials Project". United States. doi:https://doi.org/10.17188/1307650. https://www.osti.gov/servlets/purl/1307650. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1307650,
title = {Materials Data on Na4Mn2P(CO4)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4Mn2P(CO4)4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share edges with two equivalent MnO6 octahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.53 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.52 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.24 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share edges with two equivalent NaO6 octahedra. All P–O bond lengths are 1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+3.50+, and one C4+ atom.},
doi = {10.17188/1307650},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}