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Title: Materials Data on BaEu2Mn2O7 by Materials Project

Abstract

BaEu2Mn2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.83 Å. In the second Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the third Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distancesmore » ranging from 2.33–2.83 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-579071
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; BaEu2Mn2O7; Ba-Eu-Mn-O
OSTI Identifier:
1276664
DOI:
10.17188/1276664

Citation Formats

The Materials Project. Materials Data on BaEu2Mn2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276664.
The Materials Project. Materials Data on BaEu2Mn2O7 by Materials Project. United States. doi:10.17188/1276664.
The Materials Project. 2020. "Materials Data on BaEu2Mn2O7 by Materials Project". United States. doi:10.17188/1276664. https://www.osti.gov/servlets/purl/1276664. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1276664,
title = {Materials Data on BaEu2Mn2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {BaEu2Mn2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.83 Å. In the second Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the third Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms.},
doi = {10.17188/1276664},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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