DOI: 10.17188/1288108
title: Materials Data on Ca2YFe4SbO12 by Materials Project

description: YCa2SbFe4O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.59 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.63 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.62 Å. There are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.07 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO6 octahedra and corners with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.87–1.93 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six FeO4 tetrahedra. There are two shorter (2.00 Å) and four longer (2.02 Å) Sb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Fe3+ atoms to form distorted OCaYFe2 tetrahedra that share corners with seven OCa2FeSb tetrahedra and edges with two OY2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with five OCa2FeSb tetrahedra and edges with two OCaYFe2 tetrahedra. In the tenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Fe3+ atoms to form distorted OCaYFe2 tetrahedra that share corners with six OCaYFe2 tetrahedra and an edgeedge with one OCa2Fe2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Ca2+, one Fe3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OCa2FeSb tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sb5+ atom. In the seventeenth O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Fe3+ atoms to form distorted OCaYFe2 tetrahedra that share corners with six OCa2FeSb tetrahedra and an edgeedge with one OCaYFe2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sb5+ atom. In the twentieth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Fe3+ atoms to form distorted OCaYFe2 tetrahedra that share corners with six OCaYFe2 tetrahedra and edges with three OCa2FeSb tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Fe3+ atoms to form distorted OCaYFe2 tetrahedra that share corners with six OCa2FeSb tetrahedra and edges with two OCa2Fe2 tetrahedra.