Materials Data on LaNb5O14 by Materials Project
LaNb5O14 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent NbO7 pentagonal bipyramids, edges with four equivalent NbO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with four equivalent NbO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to seven O2- atoms to form NbO7 pentagonal bipyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with two equivalent NbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Nb–O bond distances ranging from 1.82–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with two NbO7 pentagonal bipyramids, edges with two equivalent LaO12 cuboctahedra, and edges with two NbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Nb–O bond distances ranging from 1.89–2.13 Å. In the third Nb5+ site, Nb5+ is bonded to seven O2- atoms to form distorted NbO7 pentagonal bipyramids that share corners with two equivalent LaO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with two equivalent NbO7 pentagonal bipyramids, an edgeedge with one NbO6 octahedra, edges with two NbO7 pentagonal bipyramids, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Nb–O bond distances ranging from 1.93–2.49 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded to two equivalent La3+ and two Nb5+ atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. In the eighth O2- site, O2- is bonded in a linear geometry to 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:
- 1202282
- Report Number(s):
- mp-28155
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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