Materials Data on Mg9Si10Pb8(CO16)3 by Materials Project
Mg9Pb8Si10(CO16)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.27 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. There are four inequivalent Pb+3.25+ sites. In the first Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the second Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.87 Å. In the third Pb+3.25+ site, Pb+3.25+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.97 Å. In the fourth Pb+3.25+ site, Pb+3.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.93 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–61°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.31 Å) C–O bond length. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mg2+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a tetrahedral geometry to four Pb+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb+3.25+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of O–O bond distances ranging from 2.87–2.94 Å. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to two Pb+3.25+, one C4+, and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a single-bond geometry to four Pb+3.25+ and one C4+ atom.