DOI: 10.17188/1704442
title: Materials Data on CaMg3Cu11O15 by Materials Project

description: CaMg3Cu11O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CaO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ca–O bond distances ranging from 2.25–2.51 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CuO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Ca–O bond distances ranging from 2.25–2.51 Å. 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 two equivalent MgO6 octahedra, corners with four CuO5 square pyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mg–O bond distances ranging from 2.07–2.27 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 equivalent 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 2.06–2.23 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with two equivalent MgO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mg–O bond distances ranging from 2.07–2.30 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, edges with two equivalent 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 2.07–2.28 Å. There are twenty-two 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 1.89–2.03 Å. In the second 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 1.88–2.03 Å. In the third 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 1.92–2.04 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 1.92–2.04 Å. In the fifth 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 1.94–2.69 Å. In the sixth 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 1.88–2.03 Å. In the seventh 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 1.88–2.03 Å. In the eighth 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 1.92–2.04 Å. In the ninth 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 1.92–2.04 Å. In the tenth 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 1.93–2.04 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.76 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent CuO6 octahedra, an edgeedge with one CaO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Cu–O bond distances ranging from 1.90–2.74 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.93–2.65 Å. In the fourteenth 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 1.94–2.05 Å. In the fifteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four equivalent CuO5 square pyramids, and edges with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–74°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the sixteenth Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with two equivalent MgO6 octahedra, corners with four equivalent CuO5 square pyramids, and edges with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–74°. There are a spread of Cu–O bond distances ranging from 1.93–2.64 Å. In the seventeenth 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 1.90–2.76 Å. In the eighteenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.77 Å. In the nineteenth 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 1.94–2.05 Å. In the twentieth 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 1.94–2.05 Å. In the twenty-first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Cu–O bond distances ranging from 2.08–2.32 Å. In the twenty-second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Cu–O bond distances ranging from 2.08–2.32 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-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 four Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and three Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and three Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Cu2+ atoms. In the thirteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 square pyramids that share corners with four equivalent OCu5 square pyramids, corners with two equivalent OCu5 trigonal bipyramids, and edges with three OMg2Cu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to five Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCu5 square pyramids. In the fifteenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Cu2+ atoms. In the eighteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 trigonal bipyramids that share corners with two equivalent OCu5 square pyramids, corners with four equivalent OCu5 trigonal bipyramids, an edgeedge with one OCu5 square pyramid, and edges with two equivalent OMg2Cu3 trigonal bipyramids. In the nineteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 trigonal bipyramids that share corners with two equivalent OCu5 square pyramids, corners with four equivalent OCu5 trigonal bipyramids, an edgeedge with one OCu5 square pyramid, and edges with two equivalent OMg2Cu3 trigonal bipyramids. In the twentieth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-first O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-second O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-third O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids, edges with two equivalent OCu5 square pyramids, and an edgeedge with one OMg2Cu3 trigonal bipyramid. In the twenty-fourth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids, edges with two equivalent OCu5 square pyramids, and an edgeedge with one OMg2Cu3 trigonal bipyramid. In the twenty-fifth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-seventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-eighth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the twenty-ninth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form a mixture of edge and corner-sharing OMg2Cu3 trigonal bipyramids. In the thirtieth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form OMg2Cu