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Title: Materials Data on Ca2Nd2MnNiO8 by Materials Project

Abstract

Ca2Nd2MnNiO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.08 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.74 Å. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ni–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Nd3+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+, one Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Ni4+ atoms. In the fourth O2- site,more » O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni4+ atoms to form a mixture of distorted edge and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-1227616
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; Ca2Nd2MnNiO8; Ca-Mn-Nd-Ni-O
OSTI Identifier:
1732109
DOI:
https://doi.org/10.17188/1732109

Citation Formats

The Materials Project. Materials Data on Ca2Nd2MnNiO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732109.
The Materials Project. Materials Data on Ca2Nd2MnNiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1732109
The Materials Project. 2020. "Materials Data on Ca2Nd2MnNiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1732109. https://www.osti.gov/servlets/purl/1732109. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1732109,
title = {Materials Data on Ca2Nd2MnNiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Nd2MnNiO8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–3.08 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.74 Å. Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. Ni4+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–19°. There are a spread of Ni–O bond distances ranging from 1.94–2.15 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+, two equivalent Nd3+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ca2+, one Nd3+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Nd3+ and two equivalent Ni4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Mn2+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Nd3+ and two equivalent Ni4+ atoms to form a mixture of distorted edge and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OCa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1732109},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}