DOI: 10.17188/1283626
title: Materials Data on Rb3As7 by Materials Project

description: Rb3As7 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are six inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.52–4.07 Å. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.58–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.53–3.79 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.65–4.04 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.55–3.85 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven As+0.43- atoms. There are a spread of Rb–As bond distances ranging from 3.56–3.97 Å. There are fourteen inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. There are one shorter (2.39 Å) and two longer (2.57 Å) As–As bond lengths. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three As+0.43- atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded to one Rb1+ and three As+0.43- atoms to form distorted corner-sharing AsRbAs3 trigonal pyramids. There are a spread of As–As bond distances ranging from 2.44–2.48 Å. In the fourth As+0.43- site, As+0.43- is bonded to four Rb1+ and two As+0.43- atoms to form a mixture of edge and corner-sharing AsRb4As2 octahedra. The corner-sharing octahedral tilt angles are 62°. There are one shorter (2.38 Å) and one longer (2.46 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.39–2.59 Å. In the sixth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to three Rb1+ and three As+0.43- atoms. In the seventh As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) As–As bond lengths. In the eighth As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to four Rb1+ and three As+0.43- atoms. The As–As bond length is 2.38 Å. In the ninth As+0.43- site, As+0.43- is bonded to four Rb1+ and two As+0.43- atoms to form distorted AsRb4As2 pentagonal pyramids that share corners with three AsRb4As2 octahedra, a cornercorner with one AsRb4As2 pentagonal pyramid, a cornercorner with one AsRbAs3 trigonal pyramid, and an edgeedge with one AsRb4As2 octahedra. The corner-sharing octahedra tilt angles range from 63–72°. The As–As bond length is 2.45 Å. In the tenth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Rb1+ and three As+0.43- atoms. The As–As bond length is 2.44 Å. In the eleventh As+0.43- site, As+0.43- is bonded in a 7-coordinate geometry to five Rb1+ and two As+0.43- atoms. In the twelfth As+0.43- site, As+0.43- is bonded to four Rb1+ and two As+0.43- atoms to form distorted AsRb4As2 pentagonal pyramids that share corners with two AsRb4As2 octahedra, corners with three AsRb4As2 pentagonal pyramids, a cornercorner with one AsRbAs3 trigonal pyramid, and edges with two equivalent AsRb4As2 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. In the thirteenth As+0.43- site, As+0.43- is bonded to four Rb1+ and two As+0.43- atoms to form a mixture of distorted edge and corner-sharing AsRb4As2 octahedra. The corner-sharing octahedral tilt angles are 62°. In the fourteenth As+0.43- site, As+0.43- is bonded in a 6-coordinate geometry to four Rb1+ and two As+0.43- atoms.