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Title: Materials Data on Na3LaMn3(AsO5)3 by Materials Project

Abstract

Na3LaMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.11 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.54 Å) and six longer (2.62 Å) La–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 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 49–63°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+,more » one La3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Mn3+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1203724
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; Na3LaMn3(AsO5)3; As-La-Mn-Na-O
OSTI Identifier:
1655775
DOI:
https://doi.org/10.17188/1655775

Citation Formats

The Materials Project. Materials Data on Na3LaMn3(AsO5)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1655775.
The Materials Project. Materials Data on Na3LaMn3(AsO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1655775
The Materials Project. 2020. "Materials Data on Na3LaMn3(AsO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1655775. https://www.osti.gov/servlets/purl/1655775. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1655775,
title = {Materials Data on Na3LaMn3(AsO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3LaMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.11 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.54 Å) and six longer (2.62 Å) La–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 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 49–63°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one Mn3+, and one As5+ atom.},
doi = {10.17188/1655775},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}