DOI: 10.17188/1667170
title: Materials Data on Cs4BiAs3Se7 by Materials Project

description: Cs4BiAs3Se7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–4.02 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.75–3.93 Å. In the third Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.16 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.32 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.17 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–4.26 Å. In the seventh Cs1+ site, Cs1+ is bonded to six Se2- atoms to form distorted CsSe6 octahedra that share corners with three BiSe6 octahedra, an edgeedge with one CsSe6 octahedra, and an edgeedge with one BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Cs–Se bond distances ranging from 3.67–3.86 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.09 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one CsSe6 octahedra and an edgeedge with one CsSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Bi–Se bond distances ranging from 2.96–3.04 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form distorted BiSe6 octahedra that share corners with two equivalent CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Bi–Se bond distances ranging from 2.93–3.03 Å. There are six inequivalent As+2.33+ sites. In the first As+2.33+ site, As+2.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.46 Å. In the second As+2.33+ site, As+2.33+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.37 Å) and two longer (2.46 Å) As–Se bond lengths. In the third As+2.33+ site, As+2.33+ is bonded in a water-like geometry to two Se2- atoms. Both As–Se bond lengths are 2.41 Å. In the fourth As+2.33+ site, As+2.33+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.41 Å) and one longer (2.42 Å) As–Se bond lengths. In the fifth As+2.33+ site, As+2.33+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) As–Se bond lengths. In the sixth As+2.33+ site, As+2.33+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) As–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Bi3+, and one As+2.33+ atom. In the third Se2- site, Se2- is bonded in a distorted octahedral geometry to five Cs1+ and one As+2.33+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Bi3+, and one As+2.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Bi3+, and one As+2.33+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cs1+ and one As+2.33+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Bi3+, and one As+2.33+ atom. In the tenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Bi3+, and one As+2.33+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom. In the fourteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+, one Bi3+, and one As+2.33+ atom.