DOI: 10.17188/1729495
title: Materials Data on Ca3MgCu11O15 by Materials Project

description: Ca3MgCu11O15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 47°. There are a spread of Ca–O bond distances ranging from 2.21–2.54 Å. In the second 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 50°. There are a spread of Ca–O bond distances ranging from 2.23–2.56 Å. In the third 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 53°. There are a spread of Ca–O bond distances ranging from 2.26–2.58 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.62 Å. In the sixth 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 50°. There are a spread of Ca–O bond distances ranging from 2.23–2.59 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mg–O bond distances ranging from 2.07–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. There are twenty-two 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 1.91–2.04 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.04 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the fifth 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 1.88–2.02 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 1.91–2.04 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (2.04 Å) Cu–O bond length. In the eighth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the ninth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.04 Å. In the tenth 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 eleventh 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 1.89–2.02 Å. In the twelfth 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 1.91–2.02 Å. In the thirteenth 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 1.91–2.03 Å. In the fourteenth 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 1.91–2.03 Å. In the fifteenth 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 1.89–2.02 Å. In the sixteenth 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 1.89–2.02 Å. In the seventeenth 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 1.90–2.02 Å. In the eighteenth 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 1.90–2.02 Å. In the nineteenth 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 1.91–2.03 Å. In the twentieth 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 1.90–2.03 Å. In the twenty-first Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Cu–O bond distances ranging from 2.08–2.38 Å. In the twenty-second Cu2+ site, Cu2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are a spread of Cu–O bond distances ranging from 2.08–2.39 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with five OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, a cornercorner with one OMg2Cu3 trigonal bipyramid, and edges with four OCa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, corners with two OMg2Cu3 trigonal bipyramids, and edges with four OCa2Cu3 square pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and two Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with six OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with four OCa2Cu3 square pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ 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 to two equivalent Ca2+ and two Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with six OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, and edges with four OCa2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 trigonal bipyramids that share a cornercorner with one OCa2Cu2 tetrahedra, corners with six OMg2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 square pyramids, and an edgeedge with one OMg2Cu3 trigonal bipyramid. In the twelfth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 trigonal bipyramids that share a cornercorner with one OCa2Cu2 tetrahedra, corners with six OMg2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 square pyramids, and an edgeedge with one OMg2Cu3 trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 square pyramids that share corners with six OCu5 square pyramids and edges with three OCa2Cu3 square pyramids. 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 Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 trigonal bipyramids that share a cornercorner with one OCa2Cu2 tetrahedra, corners with six OMg2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 square pyramids, and an edgeedge with one OMg2Cu3 trigonal bipyramid. In the seventeenth O2- site, O2- is bonded to two equivalent Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 trigonal bipyramids that share corners with six OMg2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 square pyramids, and an edgeedge with one OMg2Cu3 trigonal bipyramid. In the eighteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 square pyramids that share corners with six OCu5 square pyramids and edges with three OCa2Cu3 square pyramids. In the nineteenth O2- site, O2- is bonded to five Cu2+ atoms to form distorted OCu5 square pyramids that share corners with six OCu5 square pyramids, a cornercorner with one OCa2Cu2 tetrahedra, and edges with three OCu5 square pyramids. In the twentieth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, an edgeedge with one OCa2Cu3 square pyramid, edges with two equivalent OCa2Cu2 tetrahedra, and edges with two equivalent OMg2Cu3 trigonal bipyramids. In the twenty-second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with two equivalent OCa2Cu2 tetrahedra, an edgeedge with one OCa2Cu3 square pyramid, edges with two equivalent OCa2Cu2 tetrahedra, and edges with two equivalent OMg2Cu3 trigonal bipyramids. In the twenty-third O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu3 square pyramids. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Cu2+ atoms. In the twenty-fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with six OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the twenty-seven