Materials Data on Cs2As2OF10 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269704· OSTI ID:1269704

Cs2As2OF10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.19–3.37 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.81 Å. All As–F bond lengths are 1.79 Å. In the second As5+ site, As5+ is bonded to one O2- and five F1- atoms to form corner-sharing AsOF5 octahedra. The corner-sharing octahedral tilt angles are 47°. The As–O bond length is 1.80 Å. There are a spread of As–F bond distances ranging from 1.77–1.81 Å. O2- is bonded in a distorted bent 120 degrees geometry to two As5+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one As5+ 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: 1269704
• Report Number(s): mp-557115
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cs-F-O
Cs2As2OF10
crystal structure