Materials Data on Ba3As14 by Materials Project

Abstract

Ba3As14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.44–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.97 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.43–2.53 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form AsBa3As2 square pyramids that share a cornercorner with one AsBa3As2 square pyramid, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, an edgeedge with one AsBa3As2 square pyramid, and edges with two equivalent AsBa3As2 trigonal bipyramids. The As–As bond length is 2.47 Å. In the fourth As+0.43- site, As+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two As+0.43- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three As+0.43- atoms. In the sixth As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form distorted AsBa3As2 trigonal bipyramids that share corners with three equivalent AsBa3As2 square pyramids, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, and edges with two equivalent AsBa3As2 square pyramids. The As–As bond length is 2.46 Å. In the seventh As+0.43- site, As+0.43- is bonded to one Ba2+ and three As+0.43- atoms to form distorted corner-sharing AsBaAs3 tetrahedra.