Materials Data on Rb3ErV2O8 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1664145· OSTI ID:1664145

Rb3ErV2O8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.32 Å. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent VO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.22 Å) and six longer (3.52 Å) Rb–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent VO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Er–O bond lengths are 2.26 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. There is one shorter (1.68 Å) and three longer (1.77 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Rb1+, one Er3+, and one V5+ atom.

• 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: 1664145
• Report Number(s): mp-1209331
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-O-Rb-V
Rb3ErV2O8
crystal structure