DOI: 10.17188/1304203
title: Materials Data on Mg4Cu11O15 by Materials Project

description: Mg4Cu11O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.19 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. There are twelve inequivalent Cu2+ sites. In the first 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 1.90–2.03 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.68 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 1.89–2.03 Å. In the fifth 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 1.89–2.03 Å. In the sixth 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 1.91–2.03 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.24 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.25 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with four MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 26–72°. There are a spread of Cu–O bond distances ranging from 1.90–2.65 Å. In the tenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.68 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.67 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OCu5 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of corner and edge-sharing OMgCu4 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMgCu4 trigonal bipyramids and edges with three OMg2Cu3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OMg2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids and edges with three OMgCu4 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the sixteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 trigonal bipyramids that share corners with six OMgCu4 trigonal bipyramids and edges with three OMg2Cu3 trigonal bipyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.