DOI: 10.17188/1653980
title: Materials Data on Sr6Ca4Cu17O29 by Materials Project

description: Sr6Ca4Cu17O29 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.67 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted face-sharing SrO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.49–2.64 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.83 Å. There are seven inequivalent Cu+2.24+ sites. In the first Cu+2.24+ site, Cu+2.24+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.90 Å) Cu–O bond length. In the second Cu+2.24+ site, Cu+2.24+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–1.95 Å. In the third Cu+2.24+ site, Cu+2.24+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.96 Å) Cu–O bond length. In the fourth Cu+2.24+ site, Cu+2.24+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.90 Å. In the fifth Cu+2.24+ site, Cu+2.24+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the sixth Cu+2.24+ site, Cu+2.24+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.91 Å) and two longer (1.92 Å) Cu–O bond length. In the seventh Cu+2.24+ site, Cu+2.24+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, one Ca2+, and two Cu+2.24+ atoms to form distorted OSrCaCu2 trigonal pyramids that share corners with four OSr4Cu2 octahedra, corners with four OSr2Cu3 trigonal bipyramids, and an edgeedge with one OSrCaCu2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–84°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two Cu+2.24+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Cu+2.24+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share a cornercorner with one OCa4Cu2 octahedra, corners with two equivalent OSr2Cu3 trigonal bipyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.24+ atoms to form distorted OSr4Cu2 octahedra that share corners with two equivalent OCa2Cu3 trigonal bipyramids, corners with two equivalent OSrCaCu2 trigonal pyramids, edges with two OSr2Ca2Cu2 octahedra, and faces with four OSr2Cu3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.24+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with two equivalent OSr2Cu3 trigonal bipyramids, corners with four equivalent OSrCaCu2 trigonal pyramids, edges with two OCa4Cu2 octahedra, and faces with four OSr2Cu3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.24+ atoms to form distorted OCa4Cu2 octahedra that share corners with two equivalent OSr2Cu3 trigonal bipyramids, corners with four equivalent OSrCaCu2 trigonal pyramids, edges with two equivalent OSr2Ca2Cu2 octahedra, and faces with four equivalent OCa2Cu3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Sr2+ and three Cu+2.24+ atoms to form distorted OSr2Cu3 trigonal bipyramids that share a cornercorner with one OSr2Ca2Cu2 octahedra, corners with two OSr2Cu3 trigonal bipyramids, corners with two equivalent OSrCaCu2 trigonal pyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two OSr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Cu+2.24+ atoms to form distorted OCa2Cu3 trigonal bipyramids that share a cornercorner with one OSr4Cu2 octahedra, corners with two OSr2Cu3 trigonal bipyramids, corners with two equivalent OSrCaCu2 trigonal pyramids, edges with three OSr2Cu3 trigonal bipyramids, and faces with two OSr2Ca2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Cu+2.24+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Ca2+, and two equivalent Cu+2.24+ atoms.