Materials Data on BaGd2NiO5 by Materials Project
Abstract
BaGd2NiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.98 Å) Ba–O bond lengths. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.47 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.22 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Ni2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-19332
- 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; BaGd2NiO5; Ba-Gd-Ni-O
- OSTI Identifier:
- 1194253
- DOI:
- https://doi.org/10.17188/1194253
Citation Formats
The Materials Project. Materials Data on BaGd2NiO5 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1194253.
The Materials Project. Materials Data on BaGd2NiO5 by Materials Project. United States. doi:https://doi.org/10.17188/1194253
The Materials Project. 2017.
"Materials Data on BaGd2NiO5 by Materials Project". United States. doi:https://doi.org/10.17188/1194253. https://www.osti.gov/servlets/purl/1194253. Pub date:Tue Jul 18 00:00:00 EDT 2017
@article{osti_1194253,
title = {Materials Data on BaGd2NiO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaGd2NiO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.93 Å) and eight longer (2.98 Å) Ba–O bond lengths. Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.47 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.22 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Gd3+, and two equivalent Ni2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Gd3+, and one Ni2+ atom.},
doi = {10.17188/1194253},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 18 00:00:00 EDT 2017},
month = {Tue Jul 18 00:00:00 EDT 2017}
}