Materials Data on RbV3Cd4O12 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753485· OSTI ID:1753485

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1753485
• Report Number(s): mp-1219122
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-O-Rb-V
RbV3Cd4O12
crystal structure