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Title: Materials Data on La2Mn3ZnO9 by Materials Project

Abstract

La2Mn3ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MnO6more » octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Zn–O bond distances ranging from 1.98–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn+3.33+, and one Zn2+ atom.« less

Publication Date:
Other Number(s):
mp-1223644
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; La2Mn3ZnO9; La-Mn-O-Zn
OSTI Identifier:
1729272
DOI:
https://doi.org/10.17188/1729272

Citation Formats

The Materials Project. Materials Data on La2Mn3ZnO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729272.
The Materials Project. Materials Data on La2Mn3ZnO9 by Materials Project. United States. doi:https://doi.org/10.17188/1729272
The Materials Project. 2020. "Materials Data on La2Mn3ZnO9 by Materials Project". United States. doi:https://doi.org/10.17188/1729272. https://www.osti.gov/servlets/purl/1729272. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729272,
title = {Materials Data on La2Mn3ZnO9 by Materials Project},
author = {The Materials Project},
abstractNote = {La2Mn3ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.82 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, corners with two equivalent ZnO4 trigonal pyramids, and an edgeedge with one ZnO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Mn–O bond distances ranging from 1.97–2.08 Å. Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with four equivalent MnO6 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are a spread of Zn–O bond distances ranging from 1.98–2.41 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, two equivalent Mn+3.33+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two equivalent Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent La3+, two equivalent Mn+3.33+, and one Zn2+ atom.},
doi = {10.17188/1729272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}