Materials Data on Cr6CuSi2(Pb5O17)2 by Materials Project

Cr6CuSi2(Pb5O17)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.71 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CrO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.38 Å. There are five inequivalent Pb+2.20+ sites. In the first Pb+2.20+ site, Pb+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.86 Å. In the second Pb+2.20+ site, Pb+2.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–2.84 Å. In the third Pb+2.20+ site, Pb+2.20+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.65 Å. In the fourth Pb+2.20+ site, Pb+2.20+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.95 Å. In the fifth Pb+2.20+ site, Pb+2.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.97 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Pb+2.20+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb+2.20+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Pb+2.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb+2.20+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+, one Cu2+, and two Pb+2.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two Pb+2.20+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.20+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two Pb+2.20+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb+2.20+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+2.20+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and two Pb+2.20+ atoms.