U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on RbLa2Ti2NbO10 by Materials Project
Abstract
RbLa2Ti2NbO10 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) Rb–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1219633
- 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; RbLa2Ti2NbO10; La-Nb-O-Rb-Ti
- OSTI Identifier:
- 1745802
- DOI:
- https://doi.org/10.17188/1745802
Citation Formats
The Materials Project. Materials Data on RbLa2Ti2NbO10 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1745802.
The Materials Project. Materials Data on RbLa2Ti2NbO10 by Materials Project. United States. doi:https://doi.org/10.17188/1745802
The Materials Project. 2020.
"Materials Data on RbLa2Ti2NbO10 by Materials Project". United States. doi:https://doi.org/10.17188/1745802. https://www.osti.gov/servlets/purl/1745802. Pub date:Mon May 04 00:00:00 EDT 2020
@article{osti_1745802,
title = {Materials Data on RbLa2Ti2NbO10 by Materials Project},
author = {The Materials Project},
abstractNote = {RbLa2Ti2NbO10 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.09 Å) and four longer (3.21 Å) Rb–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.45 Å) and four longer (2.80 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.75 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.70 Å) and four longer (2.02 Å) Ti–O bond length. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.41 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms.},
doi = {10.17188/1745802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}