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Title: Materials Data on Ca4Mn4O11 by Materials Project

Abstract

Ca4Mn4O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atomsmore » to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two Mn+3.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with two equivalent OCa3Mn2 square pyramids and corners with two equivalent OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-698549
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; Ca4Mn4O11; Ca-Mn-O
OSTI Identifier:
1285368
DOI:
https://doi.org/10.17188/1285368

Citation Formats

The Materials Project. Materials Data on Ca4Mn4O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285368.
The Materials Project. Materials Data on Ca4Mn4O11 by Materials Project. United States. doi:https://doi.org/10.17188/1285368
The Materials Project. 2020. "Materials Data on Ca4Mn4O11 by Materials Project". United States. doi:https://doi.org/10.17188/1285368. https://www.osti.gov/servlets/purl/1285368. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1285368,
title = {Materials Data on Ca4Mn4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca4Mn4O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two Mn+3.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with two equivalent OCa3Mn2 square pyramids and corners with two equivalent OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms.},
doi = {10.17188/1285368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}