Materials Data on RbYbBeF6 by Materials Project

Dataset · Fri May 01 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1689061· OSTI ID:1689061

RbBeYbF6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Rb1+ is bonded to twelve F1- atoms to form distorted RbF12 cuboctahedra that share corners with two equivalent RbF12 cuboctahedra, corners with two equivalent BeF4 tetrahedra, edges with two equivalent RbF12 cuboctahedra, edges with three equivalent BeF4 tetrahedra, and faces with two equivalent RbF12 cuboctahedra. There are a spread of Rb–F bond distances ranging from 2.98–3.37 Å. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with two equivalent RbF12 cuboctahedra and edges with three equivalent RbF12 cuboctahedra. There are a spread of Be–F bond distances ranging from 1.55–1.61 Å. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.21–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Be2+, and one Yb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Rb1+, one Be2+, and one Yb3+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Yb3+, and one F1- atom. The F–F bond length is 1.97 Å. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Be2+, and one Yb3+ 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: 1689061
• Report Number(s): mp-1209125
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Be-F-Rb-Yb
RbYbBeF6
crystal structure