DOI: 10.17188/1323733
title: Materials Data on Y4Fe13Si2(SbO14)2 by Materials Project

description: Y4Fe13Si2(SbO14)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two equivalent YO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Y–O bond distances ranging from 2.09–2.50 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, corners with three equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, a cornercorner with one YO5 trigonal bipyramid, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO5 trigonal bipyramids, corners with four equivalent YO5 trigonal bipyramids, edges with three FeO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.45 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.18–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–65°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Sb+1.50- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.11 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Fe3+ atoms to form OYFe3 tetrahedra that share corners with five OY3Fe tetrahedra and edges with two OYFe3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OY3Fe tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Y3+, two equivalent Fe3+, and one Sb+1.50- atom to form distorted OYFe2Sb tetrahedra that share corners with nine OYFe3 tetrahedra and edges with two equivalent OYFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Fe3+ and one Sb+1.50- atom to form distorted OFe3Sb tetrahedra that share corners with six OYFe3 tetrahedra and an edgeedge with one OFe3Sb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sb+1.50- atom.