U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Nd3Sm(GaO3)4 by Materials Project
Abstract
SmNd3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There aremore »
- Publication Date:
- Other Number(s):
- mp-1220260
- 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; Ga-Nd-O-Sm; Nd3Sm(GaO3)4; crystal structure
- OSTI Identifier:
- 1653652
- DOI:
- https://doi.org/10.17188/1653652
Citation Formats
Materials Data on Nd3Sm(GaO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1653652.
Materials Data on Nd3Sm(GaO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1653652
2020.
"Materials Data on Nd3Sm(GaO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1653652. https://www.osti.gov/servlets/purl/1653652. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1653652,
title = {Materials Data on Nd3Sm(GaO3)4 by Materials Project},
abstractNote = {SmNd3(GaO3)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.74 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.74 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.76 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ga–O bond distances ranging from 2.01–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of Ga–O bond distances ranging from 2.00–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+, one Nd3+, and two equivalent Ga3+ atoms to form distorted corner-sharing ONdSmGa2 tetrahedra. In the second O2- site, O2- is bonded to one Sm3+, one Nd3+, and two equivalent Ga3+ atoms to form distorted corner-sharing ONdSmGa2 tetrahedra. In the third O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fourth O2- site, O2- is bonded to two Nd3+ and two equivalent Ga3+ atoms to form distorted corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sm3+, two Nd3+, and two Ga3+ atoms.},
doi = {10.17188/1653652},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}