Materials Data on NaBi3(BrO2)2 by Materials Project

NaBi3(O2Br)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 Br1- atoms. All Na–O bond lengths are 2.40 Å. There are two shorter (3.42 Å) and two longer (3.46 Å) Na–Br 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 Br1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.47 Å) and two longer (3.51 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.53 Å) Bi–Br bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.28 Å. There are two shorter (3.48 Å) and two longer (3.52 Å) Bi–Br 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 Br1- sites. In the first Br1- site, Br1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.