Materials Data on Ca2W3O8 by Materials Project
Ca2W3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with seven WO6 octahedra, edges with three WO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids, edges with four equivalent WO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.09 Å) and two longer (2.21 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent CaO6 pentagonal pyramids, edges with four WO6 octahedra, and edges with two equivalent CaO6 pentagonal pyramids. There are four shorter (2.04 Å) and two longer (2.14 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent W4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three W4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two W4+ atoms to form a mixture of distorted edge and corner-sharing OCa2W2 trigonal pyramids.
- 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:
- 1319477
- Report Number(s):
- mvc-15493
- Country of Publication:
- United States
- Language:
- English
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