Materials Data on FeCuAs2PbO10 by Materials Project

Abstract

FeCuPbAs2O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.59 Å. Cu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.41 Å. Pb4+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.69 Å) Pb–O bond lengths. As5+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.45–2.22 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one Cu3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, one Pb4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb4+ and one As5+ atom.