Materials Data on Nd2NbGaO7 by Materials Project
Abstract
Nd2NbGaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.25–2.61 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.05 Å) Nb–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and edgesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1220395
- 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; Nd2NbGaO7; Ga-Nb-Nd-O
- OSTI Identifier:
- 1740671
- DOI:
- https://doi.org/10.17188/1740671
Citation Formats
The Materials Project. Materials Data on Nd2NbGaO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740671.
The Materials Project. Materials Data on Nd2NbGaO7 by Materials Project. United States. doi:https://doi.org/10.17188/1740671
The Materials Project. 2020.
"Materials Data on Nd2NbGaO7 by Materials Project". United States. doi:https://doi.org/10.17188/1740671. https://www.osti.gov/servlets/purl/1740671. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1740671,
title = {Materials Data on Nd2NbGaO7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2NbGaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.25–2.61 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.05 Å) Nb–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Nb5+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra.},
doi = {10.17188/1740671},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 01 00:00:00 EDT 2020},
month = {Fri May 01 00:00:00 EDT 2020}
}