U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNd2In2O7 by Materials Project
Abstract
BaNd2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.71 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Nd2In2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangularmore »
- Publication Date:
- Other Number(s):
- mp-1197371
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-In-Nd-O; BaNd2In2O7; crystal structure
- OSTI Identifier:
- 1681517
- DOI:
- https://doi.org/10.17188/1681517
Citation Formats
Materials Data on BaNd2In2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1681517.
Materials Data on BaNd2In2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1681517
2020.
"Materials Data on BaNd2In2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1681517. https://www.osti.gov/servlets/purl/1681517. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1681517,
title = {Materials Data on BaNd2In2O7 by Materials Project},
abstractNote = {BaNd2In2O7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.71 Å. In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There are a spread of In–O bond distances ranging from 2.14–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent In3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Nd3+, and two equivalent In3+ atoms to form distorted edge-sharing OBa2Nd2In2 octahedra. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one In3+ atom.},
doi = {10.17188/1681517},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}