DOI: 10.17188/1296101
title: Materials Data on Ca7Cu17O24 by Materials Project

description: Ca7Cu17O24 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four 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 octahedra tilt angles range from 47–49°. There are a spread of Ca–O bond distances ranging from 2.23–2.58 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 octahedra tilt angles range from 46–49°. There are a spread of Ca–O bond distances ranging from 2.25–2.55 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one CuO6 octahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–44°. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. In the fourth 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 44°. There are a spread of Ca–O bond distances ranging from 2.24–2.55 Å. There are six inequivalent Cu2+ sites. In the first 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 1.89–2.08 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 1.88–2.01 Å. In the third 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 1.88–2.07 Å. In the fourth 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 1.91–2.05 Å. In the fifth 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 1.88–2.11 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO6 octahedra and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form OCa2Cu3 trigonal bipyramids that share corners with two OCa2Cu3 square pyramids, corners with three OCaCu3 tetrahedra, corners with four equivalent OCa2Cu3 trigonal bipyramids, edges with two OCa2Cu3 square pyramids, edges with two OCaCu3 tetrahedra, and an edgeedge with one OCa2Cu3 trigonal bipyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form distorted OCa2Cu3 square pyramids that share corners with four equivalent OCa2Cu3 square pyramids, corners with three OCa2Cu2 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the third 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 three OCaCu3 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with three OCa2Cu3 square pyramids, and edges with two equivalent OCaCu3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ca2+ and three Cu2+ atoms to form distorted OCaCu3 tetrahedra that share corners with four OCu5 square pyramids, corners with two OCaCu3 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OCu5 square pyramids, and edges with two equivalent OCa2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa2Cu3 square pyramids, corners with two OCaCu3 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, edges with two equivalent OCa2Cu3 square pyramids, and edges with two equivalent OCa2Cu3 trigonal bipyramids. In the 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 two OCa2Cu3 square pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu3 trigonal bipyramid. In the seventh 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 OCaCu3 tetrahedra, edges with two OCu5 square pyramids, edges with two OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu3 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu2+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with four OCa2Cu3 square pyramids, corners with two OCa2Cu2 tetrahedra, corners with two equivalent OCa2Cu3 trigonal bipyramids, and edges with four OCa2Cu3 square pyramids. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent 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 equivalent OCa2Cu3 square pyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent 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 equivalent OCa2Cu3 square pyramids.