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Title: Materials Data on SrNdMn2O5 by Materials Project

Abstract

SrNdMn2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.14 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.82 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt anglesmore » are 35°. There are a spread of Mn–O bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two Mn+2.50+ atoms to form ONd2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 32–67°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form OSr2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent ONd2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with two equivalent OSr2Nd2Mn2 octahedra, corners with four ONd2Mn2 tetrahedra, and edges with two equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.« less

Authors:
Publication Date:
Other Number(s):
mp-1218124
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SrNdMn2O5; Mn-Nd-O-Sr
OSTI Identifier:
1706785
DOI:
https://doi.org/10.17188/1706785

Citation Formats

The Materials Project. Materials Data on SrNdMn2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1706785.
The Materials Project. Materials Data on SrNdMn2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1706785
The Materials Project. 2020. "Materials Data on SrNdMn2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1706785. https://www.osti.gov/servlets/purl/1706785. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1706785,
title = {Materials Data on SrNdMn2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {SrNdMn2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–3.14 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.82 Å. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mn–O bond distances ranging from 2.01–2.19 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mn–O bond distances ranging from 2.06–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two Mn+2.50+ atoms to form ONd2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent OSr2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 32–67°. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two Mn+2.50+ atoms to form OSr2Mn2 tetrahedra that share corners with four equivalent OSr2Nd2Mn2 octahedra and corners with two equivalent ONd2Mn2 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, and two Mn+2.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two Mn+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Mn+2.50+ atoms to form distorted OSr2Nd2Mn2 octahedra that share corners with two equivalent OSr2Nd2Mn2 octahedra, corners with four ONd2Mn2 tetrahedra, and edges with two equivalent OSr2Nd2Mn2 octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1706785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}