Materials Data on Ce(CdAs)3 by Materials Project
Ce(CdAs)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ce3+ is bonded to six As3- atoms to form CeAs6 octahedra that share corners with six CdAs4 tetrahedra, edges with six equivalent CeAs6 octahedra, and edges with six CdAs4 tetrahedra. All Ce–As bond lengths are 3.08 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent CeAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent CeAs6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cd–As bond distances ranging from 2.73–2.82 Å. In the second Cd2+ site, Cd2+ is bonded to four As3- atoms to form CdAs4 tetrahedra that share corners with three equivalent CeAs6 octahedra, corners with seven equivalent CdAs4 tetrahedra, and edges with three equivalent CeAs6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are one shorter (2.72 Å) and three longer (2.81 Å) Cd–As bond lengths. In the third Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.59–2.62 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. There are a spread of Cd–As bond distances ranging from 2.58–2.62 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to three equivalent Ce3+ and three equivalent Cd2+ atoms to form AsCe3Cd3 octahedra that share corners with three equivalent AsCe3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsCe3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to three equivalent Ce3+ and three equivalent Cd2+ atoms to form AsCe3Cd3 octahedra that share corners with three equivalent AsCe3Cd3 octahedra, corners with three equivalent AsCd5 trigonal bipyramids, and edges with nine AsCe3Cd3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsCe3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–71°. In the fourth As3- site, As3- is bonded to five Cd2+ atoms to form AsCd5 trigonal bipyramids that share corners with six equivalent AsCe3Cd3 octahedra and corners with six equivalent AsCd5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–71°.