Materials Data on Cu2Pb(SeO3)3 by Materials Project

Abstract

PbCu2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.88 Å. In the second Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.64 Å. There are six inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom.