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

Title: Materials Data on RbV3Cd4O12 by Materials Project

Abstract

RbV3Cd4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.44 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are four inequivalent Cd2+ sites.more » In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.36–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.27–2.33 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1219122
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; RbV3Cd4O12; Cd-O-Rb-V
OSTI Identifier:
1753485
DOI:
https://doi.org/10.17188/1753485

Citation Formats

The Materials Project. Materials Data on RbV3Cd4O12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753485.
The Materials Project. Materials Data on RbV3Cd4O12 by Materials Project. United States. doi:https://doi.org/10.17188/1753485
The Materials Project. 2020. "Materials Data on RbV3Cd4O12 by Materials Project". United States. doi:https://doi.org/10.17188/1753485. https://www.osti.gov/servlets/purl/1753485. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1753485,
title = {Materials Data on RbV3Cd4O12 by Materials Project},
author = {The Materials Project},
abstractNote = {RbV3Cd4O12 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.44 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of V–O bond distances ranging from 1.74–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 40–66°. There are a spread of V–O bond distances ranging from 1.72–1.78 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four CdO6 octahedra and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of V–O bond distances ranging from 1.71–1.81 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.36–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.27–2.33 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CdO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.31–2.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+ and two Cd2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one V5+ and three Cd2+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one V5+, and two Cd2+ atoms.},
doi = {10.17188/1753485},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}