Materials Data on CaWN3 by Materials Project
CaWN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to seven N+2.67- atoms to form distorted CaN7 pentagonal bipyramids that share corners with five equivalent WN5 trigonal bipyramids, edges with two equivalent CaN7 pentagonal bipyramids, edges with two equivalent WN5 trigonal bipyramids, and faces with three equivalent CaN7 pentagonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.34–2.69 Å. W6+ is bonded to five N+2.67- atoms to form distorted WN5 trigonal bipyramids that share corners with five equivalent CaN7 pentagonal bipyramids, corners with two equivalent WN5 trigonal bipyramids, edges with two equivalent CaN7 pentagonal bipyramids, and edges with two equivalent WN5 trigonal bipyramids. There are a spread of W–N bond distances ranging from 1.80–2.12 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one W6+ atom. In the second N+2.67- site, N+2.67- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one W6+, and one N+2.67- atom. The N–N bond length is 1.33 Å. In the third N+2.67- site, N+2.67- is bonded to one Ca2+ and three equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NCaW3 tetrahedra.