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Title: Materials Data on La7Mn8O24 by Materials Project

Abstract

La7Mn8O24 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form distorted LaO8 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and edges with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.59 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.78 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.77 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO8 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–Omore » bond distances ranging from 2.49–3.01 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.05 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.06 Å. There are eight inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-698640
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; La7Mn8O24; La-Mn-O
OSTI Identifier:
1285409
DOI:
10.17188/1285409

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on La7Mn8O24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1285409.
Persson, Kristin, & Project, Materials. Materials Data on La7Mn8O24 by Materials Project. United States. doi:10.17188/1285409.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on La7Mn8O24 by Materials Project". United States. doi:10.17188/1285409. https://www.osti.gov/servlets/purl/1285409. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1285409,
title = {Materials Data on La7Mn8O24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {La7Mn8O24 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to eight O2- atoms to form distorted LaO8 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and edges with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.56–2.59 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.78 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.85 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.77 Å. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight LaO8 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.49–3.01 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.05 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.06 Å. There are eight inequivalent Mn+3.38+ sites. In the first Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the third Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fourth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the fifth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the sixth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the seventh Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the eighth Mn+3.38+ site, Mn+3.38+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, an edgeedge with one LaO8 cuboctahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–25°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.38+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Mn+3.38+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Mn+3.38+ atoms.},
doi = {10.17188/1285409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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