Materials Data on Rb3As11 by Materials Project

Abstract

Rb3As11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven As+0.27- atoms. There are a spread of Rb–As bond distances ranging from 3.53–3.95 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven As+0.27- atoms. There are a spread of Rb–As bond distances ranging from 3.60–3.83 Å. There are six inequivalent As+0.27- sites. In the first As+0.27- site, As+0.27- is bonded to two Rb1+ and three As+0.27- atoms to form distorted AsRb2As3 square pyramids that share a cornercorner with one AsRb2As3 square pyramid, corners with five AsRbAs3 tetrahedra, corners with five AsRb2As3 trigonal bipyramids, and an edgeedge with one AsRb3As2 trigonal bipyramid. There are a spread of As–As bond distances ranging from 2.42–2.51 Å. In the second As+0.27- site, As+0.27- is bonded to one Rb1+ and three As+0.27- atoms to form distorted AsRbAs3 tetrahedra that share corners with two equivalent AsRb2As3 square pyramids, corners with two AsRbAs3 tetrahedra, and corners with four AsRb2As3 trigonal bipyramids. There are one shorter (2.43 Å) and one longer (2.51 Å) As–As bond lengths. In the third As+0.27- site, As+0.27- is bonded in a 5-coordinate geometry to three Rb1+ and two As+0.27- atoms. The As–As bond length is 2.42 Å. In the fourth As+0.27- site, As+0.27- is bonded to two equivalent Rb1+ and three As+0.27- atoms to form AsRb2As3 trigonal bipyramids that share corners with four equivalent AsRb2As3 square pyramids, corners with four AsRbAs3 tetrahedra, and corners with four AsRb2As3 trigonal bipyramids. There are one shorter (2.49 Å) and one longer (2.51 Å) As–As bond lengths. In the fifth As+0.27- site, As+0.27- is bonded to one Rb1+ and three As+0.27- atoms to form AsRbAs3 tetrahedra that share corners with three equivalent AsRb2As3 square pyramids, corners with two AsRbAs3 tetrahedra, and corners with three AsRb2As3 trigonal bipyramids. In the sixth As+0.27- site, As+0.27- is bonded to three Rb1+ and two equivalent As+0.27- atoms to form AsRb3As2 trigonal bipyramids that share corners with two equivalent AsRb2As3 square pyramids, corners with six AsRbAs3 tetrahedra, corners with four equivalent AsRb2As3 trigonal bipyramids, and edges with two equivalent AsRb2As3 square pyramids.