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Title: Materials Data on Mn2(CO3)3 by Materials Project

Abstract

Mn2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site,more » C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-762590
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; Mn2(CO3)3; C-Mn-O
OSTI Identifier:
1292763
DOI:
10.17188/1292763

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn2(CO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1292763.
Persson, Kristin, & Project, Materials. Materials Data on Mn2(CO3)3 by Materials Project. United States. doi:10.17188/1292763.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn2(CO3)3 by Materials Project". United States. doi:10.17188/1292763. https://www.osti.gov/servlets/purl/1292763. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1292763,
title = {Materials Data on Mn2(CO3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn2(CO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 70–71°. There are a spread of Mn–O bond distances ranging from 1.94–2.62 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.95–2.33 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Mn–O bond distances ranging from 1.95–2.46 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in an L-shaped geometry to one Mn3+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one C4+ atom.},
doi = {10.17188/1292763},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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