Materials Data on Gd3NbO7 by Materials Project
Gd3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.42 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form distorted GdO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent GdO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Gd–O bond distances ranging from 2.27–2.65 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GdO7 pentagonal bipyramids, and edges with four equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Nb–O bond distances ranging from 1.94–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Nb5+ atom to form distorted OGd3Nb tetrahedra that share corners with four equivalent OGd4 tetrahedra and edges with four OGd3Nb tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Gd3+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of corner and edge-sharing OGd4 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1300868
- Report Number(s):
- mp-771816
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Gd3NbO7 by Materials Project
Materials Data on Gd3NbO7 by Materials Project