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Title: Materials Data on Na2LiMnPCO7 by Materials Project

Abstract

Na2LiMnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.10 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal pyramidal geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to twomore » equivalent Na1+, one Li1+, one Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-764273
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; Na2LiMnPCO7; C-Li-Mn-Na-O-P
OSTI Identifier:
1294668
DOI:
https://doi.org/10.17188/1294668

Citation Formats

The Materials Project. Materials Data on Na2LiMnPCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294668.
The Materials Project. Materials Data on Na2LiMnPCO7 by Materials Project. United States. doi:https://doi.org/10.17188/1294668
The Materials Project. 2020. "Materials Data on Na2LiMnPCO7 by Materials Project". United States. doi:https://doi.org/10.17188/1294668. https://www.osti.gov/servlets/purl/1294668. Pub date:Wed Jun 03 00:00:00 EDT 2020
@article{osti_1294668,
title = {Materials Data on Na2LiMnPCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2LiMnCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.87 Å. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.10 Å. Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.39 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal pyramidal geometry to two equivalent Na1+, one Li1+, and one C4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Mn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Li1+, one Mn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one P5+ atom.},
doi = {10.17188/1294668},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}