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Title: Materials Data on Mn7(PbO5)3 by Materials Project

Abstract

Pb3Mn7O15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.26 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms tomore » form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.59 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.61 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.54 Å) Pb–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom.« less

Publication Date:
Other Number(s):
mp-1197400
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; Mn7(PbO5)3; Mn-O-Pb
OSTI Identifier:
1747066
DOI:
https://doi.org/10.17188/1747066

Citation Formats

The Materials Project. Materials Data on Mn7(PbO5)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1747066.
The Materials Project. Materials Data on Mn7(PbO5)3 by Materials Project. United States. doi:https://doi.org/10.17188/1747066
The Materials Project. 2019. "Materials Data on Mn7(PbO5)3 by Materials Project". United States. doi:https://doi.org/10.17188/1747066. https://www.osti.gov/servlets/purl/1747066. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1747066,
title = {Materials Data on Mn7(PbO5)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Pb3Mn7O15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Mn–O bond distances ranging from 1.99–2.26 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form a mixture of distorted corner and face-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.77 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–2.59 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.61 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.54 Å) Pb–O bond lengths. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.43+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+3.43+ and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn+3.43+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.43+ and one Pb2+ atom.},
doi = {10.17188/1747066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}