U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2Gd2MnNiO8 by Materials Project
Abstract
Ca2Gd2MnNiO8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.70 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharingmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227535
- 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; Ca2Gd2MnNiO8; Ca-Gd-Mn-Ni-O
- OSTI Identifier:
- 1718480
- DOI:
- https://doi.org/10.17188/1718480
Citation Formats
The Materials Project. Materials Data on Ca2Gd2MnNiO8 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1718480.
The Materials Project. Materials Data on Ca2Gd2MnNiO8 by Materials Project. United States. doi:https://doi.org/10.17188/1718480
The Materials Project. 2019.
"Materials Data on Ca2Gd2MnNiO8 by Materials Project". United States. doi:https://doi.org/10.17188/1718480. https://www.osti.gov/servlets/purl/1718480. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1718480,
title = {Materials Data on Ca2Gd2MnNiO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2Gd2MnNiO8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.69 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.28–2.69 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.19–2.70 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.89–2.07 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ni–O bond distances ranging from 2.00–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two Gd3+, one Mn2+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ca2+, two Gd3+, one Mn2+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Gd3+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, two Gd3+, and one Mn2+ atom to form distorted corner-sharing OCa2Gd2Mn square pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Gd3+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, two Gd3+, and one Ni4+ atom.},
doi = {10.17188/1718480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}