DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on RbLaTiNbO6F by Materials Project

Abstract

RbLaTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Rb–O bond lengths. La3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of face and corner-sharing LaO10F2 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.75 Å. Both La–F bond lengths are 2.73 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.30 Å. Both Ti–F bond lengths are 2.00 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+more » and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ti4+ atoms.« less

Publication Date:
Other Number(s):
mp-1219608
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; RbLaTiNbO6F; F-La-Nb-O-Rb-Ti
OSTI Identifier:
1707113
DOI:
https://doi.org/10.17188/1707113

Citation Formats

The Materials Project. Materials Data on RbLaTiNbO6F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707113.
The Materials Project. Materials Data on RbLaTiNbO6F by Materials Project. United States. doi:https://doi.org/10.17188/1707113
The Materials Project. 2020. "Materials Data on RbLaTiNbO6F by Materials Project". United States. doi:https://doi.org/10.17188/1707113. https://www.osti.gov/servlets/purl/1707113. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707113,
title = {Materials Data on RbLaTiNbO6F by Materials Project},
author = {The Materials Project},
abstractNote = {RbLaTiNbO6F crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (3.16 Å) and four longer (3.18 Å) Rb–O bond lengths. La3+ is bonded to ten O2- and two equivalent F1- atoms to form a mixture of face and corner-sharing LaO10F2 cuboctahedra. There are a spread of La–O bond distances ranging from 2.67–2.75 Å. Both La–F bond lengths are 2.73 Å. Ti4+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Ti–O bond distances ranging from 1.70–2.30 Å. Both Ti–F bond lengths are 2.00 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+, one Ti4+, and one Nb5+ atom. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1707113},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}