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Title: Materials Data on K2Mn3(AsO4)3 by Materials Project

Abstract

K2Mn3(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.13 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.26 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedramore » tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom.« less

Publication Date:
Other Number(s):
mp-1195778
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; K2Mn3(AsO4)3; As-K-Mn-O
OSTI Identifier:
1667024
DOI:
https://doi.org/10.17188/1667024

Citation Formats

The Materials Project. Materials Data on K2Mn3(AsO4)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667024.
The Materials Project. Materials Data on K2Mn3(AsO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1667024
The Materials Project. 2020. "Materials Data on K2Mn3(AsO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1667024. https://www.osti.gov/servlets/purl/1667024. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1667024,
title = {Materials Data on K2Mn3(AsO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Mn3(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.01 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.13 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.00–2.26 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.34 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Mn+2.33+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.33+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+, one Mn+2.33+, and one As5+ atom.},
doi = {10.17188/1667024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}