Materials Data on GaFe(BiO3)2 by Materials Project

Abstract

FeGa(BiO3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. Ga3+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with two equivalent FeO5 trigonal bipyramids and corners with two equivalent GaO5 trigonal bipyramids. There are a spread of Ga–O bond distances ranging from 1.84–2.01 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ga3+ and three Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ga3+ and two Bi3+ atoms to form distorted corner-sharing OGa2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, one Ga3+, and two equivalent Bi3+ atoms.