Materials Data on In2Bi3Se7I by Materials Project

Abstract

In2Bi3Se7I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of In–Se bond distances ranging from 2.67–3.32 Å. In the second In3+ site, In3+ is bonded to four Se2- and one I1- atom to form a mixture of distorted edge and corner-sharing InSe4I trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–2.81 Å. The In–I bond length is 3.44 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.01 Å. Both Bi–I bond lengths are 3.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.07 Å. Both Bi–I bond lengths are 3.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.43 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one In3+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. I1- is bonded in a 5-coordinate geometry to one In3+ and four Bi3+ atoms.