DOI: 10.17188/1653885
title: Materials Data on Ca3LaFe2(MoO6)2 by Materials Project

description: Ca3LaFe2(MoO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with four equivalent LaO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one MoO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ca–O bond distances ranging from 2.23–2.39 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. In the third 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 2.29–2.41 Å. La3+ is bonded to six O2- atoms to form distorted LaO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with two FeO5 trigonal bipyramids, corners with four equivalent CaO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of La–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one LaO6 octahedra, corners with five FeO5 trigonal bipyramids, and an edgeedge with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.86–2.18 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.88–2.04 Å. There are two 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 LaO6 octahedra, a cornercorner with one MoO6 octahedra, a cornercorner with one CaO5 trigonal bipyramid, and an edgeedge with one LaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LaO6 octahedra, corners with four equivalent MoO6 octahedra, and an edgeedge with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Fe–O bond distances ranging from 1.85–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one La3+, one Mo+4.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Mo+4.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Ca2+, one La3+, one Mo+4.50+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCaLaFeMo tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+, one Mo+4.50+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one La3+, and one Mo+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Mo+4.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two Ca2+, one Mo+4.50+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OCa2FeMo tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one La3+, and one Mo+4.50+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ca2+, one Mo+4.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+, one La3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one La3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded to two Ca2+, one Mo+4.50+, and one Fe3+ atom to form distorted OCa2FeMo tetrahedra that share corners with three equivalent OCa2FeMo tetrahedra and an edgeedge with one OCaLaFeMo tetrahedra.