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Title: Materials Data on KMn6As7O24 by Materials Project

Abstract

KMn6As7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with three MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.17–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.37 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bondedmore » to four O2- atoms to form AsO4 tetrahedra that share corners with six MnO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Mn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200457
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KMn6As7O24; As-K-Mn-O
OSTI Identifier:
1736443
DOI:
https://doi.org/10.17188/1736443

Citation Formats

The Materials Project. Materials Data on KMn6As7O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1736443.
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The Materials Project. Materials Data on KMn6As7O24 by Materials Project. United States. doi:https://doi.org/10.17188/1736443
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The Materials Project. 2020. "Materials Data on KMn6As7O24 by Materials Project". United States. doi:https://doi.org/10.17188/1736443. https://www.osti.gov/servlets/purl/1736443. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1736443,
title = {Materials Data on KMn6As7O24 by Materials Project},
author = {The Materials Project},
abstractNote = {KMn6As7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.05 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with three MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.16–2.37 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.17–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.37 Å. There are four 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 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.77 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with three MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of As–O bond distances ranging from 1.68–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two As5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mn2+, and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Mn2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Mn2+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mn2+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom.},
doi = {10.17188/1736443},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1736443
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