Materials Data on La3NbO7 by Materials Project
La3NbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.48 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to three La3+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing OLa3Nb tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms.
- 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:
- 1271422
- Report Number(s):
- mp-560349
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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