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Title: Materials Data on Mn11Cu7O24 by Materials Project

Abstract

Mn11Cu7O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distancesmore » ranging from 1.98–2.15 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. There are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.14 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Cu–O bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the sixth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the tenth O2- site, O2- is bonded to two Mn+3.36+ and two Cu+1.57+ atoms to form distorted corner-sharing OMn2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the fifteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twentieth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-765492
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; Mn11Cu7O24; Cu-Mn-O
OSTI Identifier:
1296075
DOI:
10.17188/1296075

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn11Cu7O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296075.
Persson, Kristin, & Project, Materials. Materials Data on Mn11Cu7O24 by Materials Project. United States. doi:10.17188/1296075.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn11Cu7O24 by Materials Project". United States. doi:10.17188/1296075. https://www.osti.gov/servlets/purl/1296075. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1296075,
title = {Materials Data on Mn11Cu7O24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn11Cu7O24 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.07 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.15 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.09 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.16 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.07 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.18 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. There are seven inequivalent Cu+1.57+ sites. In the first Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. In the second Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.99–2.05 Å. In the third Cu+1.57+ site, Cu+1.57+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.14 Å. In the fourth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Cu–O bond lengths. In the fifth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the sixth Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the seventh Cu+1.57+ site, Cu+1.57+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cu–O bond distances ranging from 1.98–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the sixth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the tenth O2- site, O2- is bonded to two Mn+3.36+ and two Cu+1.57+ atoms to form distorted corner-sharing OMn2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn+3.36+ and two Cu+1.57+ atoms. In the fifteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the seventeenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the eighteenth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twentieth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form a mixture of distorted edge and corner-sharing OMn3Cu trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn+3.36+ and one Cu+1.57+ atom. In the twenty-fourth O2- site, O2- is bonded to three Mn+3.36+ and one Cu+1.57+ atom to form distorted corner-sharing OMn3Cu trigonal pyramids.},
doi = {10.17188/1296075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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