Materials Data on RbSc(WO4)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1729458· OSTI ID:1729458

RbSc(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–2.98 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with eight equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. There are a spread of Sc–O bond distances ranging from 2.11–2.21 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent ScO6 pentagonal pyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of W–O bond distances ranging from 1.84–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Sc3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Sc3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sc3+, and one W6+ 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: 1729458
• Report Number(s): mp-1209239
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Rb-Sc-W
RbSc(WO4)2
crystal structure