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Title: Materials Data on Rb4Nb2Si8O23 by Materials Project

Abstract

Rb4Nb2Si8O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.34 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.80–2.26 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spreadmore » of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-542121
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; Rb4Nb2Si8O23; Nb-O-Rb-Si
OSTI Identifier:
1266417
DOI:
10.17188/1266417

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Rb4Nb2Si8O23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266417.
Persson, Kristin, & Project, Materials. Materials Data on Rb4Nb2Si8O23 by Materials Project. United States. doi:10.17188/1266417.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Rb4Nb2Si8O23 by Materials Project". United States. doi:10.17188/1266417. https://www.osti.gov/servlets/purl/1266417. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1266417,
title = {Materials Data on Rb4Nb2Si8O23 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Rb4Nb2Si8O23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.34 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.80–2.26 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+, one Nb5+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent Rb1+, one Nb5+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Si4+ atom.},
doi = {10.17188/1266417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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