Materials Data on CaW3 by Materials Project
CaW3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen W atoms. There are eight shorter (2.85 Å) and six longer (3.29 Å) Ca–W bond lengths. There are two inequivalent W sites. In the first W site, W is bonded to four equivalent Ca and four equivalent W atoms to form a mixture of distorted face, edge, and corner-sharing WCa4W4 tetrahedra. All W–W bond lengths are 2.85 Å. In the second W site, W is bonded in a 8-coordinate geometry to six equivalent Ca and eight equivalent W atoms.
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