Materials Data on NaBi3(ClO2)2 by Materials Project

Abstract

NaBi3(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Na–O bond lengths are 2.38 Å. There are two shorter (3.33 Å) and two longer (3.36 Å) Na–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 Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.