skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Na2MnAsCO7 by Materials Project

Abstract

Na2MnCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.83 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+,more » one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Mn3+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-773119
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; Na2MnAsCO7; As-C-Mn-Na-O
OSTI Identifier:
1301600
DOI:
10.17188/1301600

Citation Formats

The Materials Project. Materials Data on Na2MnAsCO7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301600.
The Materials Project. Materials Data on Na2MnAsCO7 by Materials Project. United States. doi:10.17188/1301600.
The Materials Project. 2020. "Materials Data on Na2MnAsCO7 by Materials Project". United States. doi:10.17188/1301600. https://www.osti.gov/servlets/purl/1301600. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1301600,
title = {Materials Data on Na2MnAsCO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2MnCAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.83 Å. Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.34 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Mn3+, and one As5+ atom.},
doi = {10.17188/1301600},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: