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

Title: Materials Data on Rb3MgNb5O15 by Materials Project

Abstract

Rb3MgNb5O15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.32 Å. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.46 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.60 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.80–2.39more » Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.81–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Mg2+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Rb1+, one Mg2+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+ and two Nb5+ atoms.« less

Publication Date:
Other Number(s):
mp-1220125
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; Rb3MgNb5O15; Mg-Nb-O-Rb
OSTI Identifier:
1759628
DOI:
https://doi.org/10.17188/1759628

Citation Formats

The Materials Project. Materials Data on Rb3MgNb5O15 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759628.
The Materials Project. Materials Data on Rb3MgNb5O15 by Materials Project. United States. doi:https://doi.org/10.17188/1759628
The Materials Project. 2020. "Materials Data on Rb3MgNb5O15 by Materials Project". United States. doi:https://doi.org/10.17188/1759628. https://www.osti.gov/servlets/purl/1759628. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759628,
title = {Materials Data on Rb3MgNb5O15 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3MgNb5O15 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.31 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.32 Å. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.46 Å. There are five inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.60 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.80–2.39 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.81–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Nb–O bond distances ranging from 1.86–2.32 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Mg2+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Rb1+, one Mg2+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+ and two Nb5+ atoms.},
doi = {10.17188/1759628},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}