Materials Data on Cd2As2O7 by Materials Project

Dataset · Thu Jul 16 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1187152· OSTI ID:1187152

Cd2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CdO6 pentagonal pyramids. There are a spread of Cd–O bond distances ranging from 2.27–2.40 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CdO6 pentagonal pyramids and a cornercorner with one AsO4 tetrahedra. There is three shorter (1.71 Å) and one longer (1.76 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ 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: 1187152
• Report Number(s): mp-10486
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cd-O
Cd2As2O7
crystal structure