Materials Data on RbAsSe2 by Materials Project

Abstract

RbAsSe2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted edge-sharing RbSe6 pentagonal pyramids. There are a spread of Rb–Se bond distances ranging from 3.57–3.82 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.81 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–3.90 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.33–2.51 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.35–2.49 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Rb1+ and one As3+ atom to form distorted SeRb4As trigonal bipyramids that share corners with two equivalent SeRb4As trigonal bipyramids, corners with three equivalent SeRb2As2 trigonal pyramids, edges with three equivalent SeRb4As trigonal bipyramids, and an edgeedge with one SeRb2As2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and two As3+ atoms to form distorted SeRb2As2 trigonal pyramids that share corners with three equivalent SeRb4As trigonal bipyramids, corners with two equivalent SeRb2As2 trigonal pyramids, and an edgeedge with one SeRb4As trigonal bipyramid. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two As3+ atoms.