Materials Data on Ag3BiO3 by Materials Project

Abstract

Ag3BiO3 crystallizes in the tetragonal I4_1 space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.73 Å. In the fourth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.16 Å) and one longer (2.17 Å) Ag–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.09–2.59 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form corner-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag1+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAg2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ag1+ and one Bi3+ atom.