DOI: 10.17188/1655429
title: Materials Data on Y8MgCu7O20 by Materials Project

description: MgY8Cu7O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three YO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Mg–O bond distances ranging from 2.00–2.25 Å. There are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Y–O bond distances ranging from 2.25–2.32 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five YO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Y–O bond distances ranging from 2.23–2.33 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 24–64°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with five YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Y–O bond distances ranging from 2.24–2.34 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five YO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Y–O bond distances ranging from 2.25–2.33 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 23–65°. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 24–68°. There are a spread of Y–O bond distances ranging from 2.25–2.33 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with five YO6 octahedra, edges with two equivalent YO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–64°. There are a spread of Y–O bond distances ranging from 2.24–2.36 Å. There are seven 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 three shorter (1.96 Å) and one longer (2.28 Å) Cu–O bond lengths. In the second 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 1.93–2.04 Å. In the third 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 1.94–2.03 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 1.95–2.02 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 1.96–2.01 Å. In the sixth 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 1.96–2.00 Å. In the seventh 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 1.94–2.02 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 tetrahedra that share a cornercorner with one OY2Mg2Cu square pyramid, corners with eight OY2Cu2 tetrahedra, an edgeedge with one OY2Mg2Cu square pyramid, an edgeedge with one OY3Mg tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Mg2+, two equivalent Y3+, and one Cu2+ atom to form OY2MgCu trigonal pyramids that share corners with two equivalent OY2Mg2Cu square pyramids, corners with six OY3Cu tetrahedra, corners with two equivalent OY2MgCu trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2MgCu trigonal pyramid. In the fifth O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share a cornercorner with one OY2Mg2Cu square pyramid, corners with eight OY2Cu2 tetrahedra, corners with four OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the sixth O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share a cornercorner with one OY2Mg2Cu square pyramid, corners with seven OY2Cu2 tetrahedra, corners with five OY2Cu2 trigonal pyramids, an edgeedge with one OY2Mg2Cu square pyramid, and an edgeedge with one OY2MgCu trigonal pyramid. In the seventh O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the eighth O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the ninth O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with seven OY2Cu2 tetrahedra, corners with five OY2MgCu trigonal pyramids, and an edgeedge with one OY2MgCu trigonal pyramid. In the tenth O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form OY3Cu tetrahedra that share a cornercorner with one OY2Mg2Cu square pyramid, corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the eleventh O2- site, O2- is bonded to three Y3+ and one Cu2+ atom to form distorted OY3Cu tetrahedra that share corners with six OY3Cu tetrahedra, corners with six OY2Cu2 trigonal pyramids, and an edgeedge with one OY2Cu2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Y3+ atoms to form distorted OY3Mg tetrahedra that share corners with eight OY2Cu2 tetrahedra, corners with four OY2MgCu trigonal pyramids, edges with two equivalent OY2Mg2Cu square pyramids, and an edgeedge with one OY2Cu2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 trigonal pyramids that share a cornercorner with one OY2Mg2Cu square pyramid, corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, and edges with two OY2Cu2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two equivalent Y3+ and two Cu2+ atoms to form distorted OY2Cu2 trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2Cu2 trigonal pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2Cu2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Mg2+, two equivalent Y3+, and one Cu2+ atom to form OY2MgCu trigonal pyramids that share corners with six OY3Cu tetrahedra, corners with two equivalent OY2MgCu trigonal pyramids, edges with two equivalent OY2Mg2Cu square pyramids, an edgeedge with one OY3Cu tetrahedra, and an edgeedge with one OY2MgCu trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Y3+ and two Cu2+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Mg2+, two Y3+, and one Cu2+ atom to form distorted OY2Mg2Cu square pyramids that share corners with two equivalent OY2Mg2Cu square pyramids, corners with four OY2Cu2 tetrahedra, corners with three OY2MgCu trigonal pyramids, edges with four OY2Cu2 tetrahedra, and edges with two equivalent OY2MgCu trigonal pyramids.