Materials Data on Mg3V6Cd2Cu3PbO24 by Materials Project

Abstract

Mg3V6Cu3Cd2PbO24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two MgO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with two CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MgO6 octahedra and corners with two CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of V–O bond distances ranging from 1.72–1.79 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–60°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with three MgO6 octahedra, and corners with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of V–O bond distances ranging from 1.73–1.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.95 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CdO6 pentagonal pyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.33 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.37 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six VO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.33 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.03 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Cu2+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, one Cd2+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, one Cd2+, and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one V5+ and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one V5+, and one Pb2+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one V5+, and one Pb2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one V5+, one Cd2+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Cu2+, one Cd2+, and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cd2+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one V5+, and one Cd2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Cd2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Cd2+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Cd2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Cu2+, and one Cd2+ atom.