Materials Data on SrBi3Cl3O4 by Materials Project

Abstract

SrBi3O4Cl3 is Matlockite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two SrBi3O4Cl3 sheets oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Sr–O bond lengths are 2.50 Å. There are four shorter (3.14 Å) and one longer (3.56 Å) Sr–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–Cl bond lengths are 3.20 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.22 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Bi–O bond lengths are 2.39 Å. There are four shorter (3.06 Å) and one longer (3.35 Å) Bi–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSr2Bi2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+ and four equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Bi3+ atom.