U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaNd2O4 by Materials Project
Abstract
BaNd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.34–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form amore »
- Publication Date:
- Other Number(s):
- mp-2892
- 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-Nd-O; BaNd2O4; crystal structure
- OSTI Identifier:
- 1202989
- DOI:
- https://doi.org/10.17188/1202989
Citation Formats
Materials Data on BaNd2O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1202989.
Materials Data on BaNd2O4 by Materials Project. United States. doi:https://doi.org/10.17188/1202989
2020.
"Materials Data on BaNd2O4 by Materials Project". United States. doi:https://doi.org/10.17188/1202989. https://www.osti.gov/servlets/purl/1202989. Pub date:Sat Jul 18 04:00:00 UTC 2020
@article{osti_1202989,
title = {Materials Data on BaNd2O4 by Materials Project},
abstractNote = {BaNd2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.34–2.50 Å. In the second Nd3+ site, Nd3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Nd–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of distorted edge and corner-sharing OBa2Nd3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three equivalent Nd3+ atoms to form a mixture of edge and corner-sharing OBa2Nd3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Nd3+ atoms.},
doi = {10.17188/1202989},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}