Materials Data on AgBi2Se3Cl by Materials Project

Abstract

AgBi2Se3Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.83–2.98 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to four Se2- and three equivalent Cl1- atoms. There are a spread of Bi–Se bond distances ranging from 2.83–3.07 Å. There are two shorter (3.03 Å) and one longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded to five Se2- and two equivalent Cl1- atoms to form a mixture of distorted edge and face-sharing BiSe5Cl2 pentagonal bipyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.00 Å. Both Bi–Cl bond lengths are 3.42 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Ag1+ and three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form distorted edge-sharing SeAg2Bi3 square pyramids. Cl1- is bonded in a 2-coordinate geometry to five Bi3+ atoms.