DOI: 10.17188/1284696
title: Materials Data on Ca2YFe3(SnO6)2 by Materials Project

description: Ca2YFe3(SnO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 2.44–2.63 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 2.45–2.65 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 2.43–2.61 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 2.41–2.66 Å. In the fifth 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 2.42–2.61 Å. In the sixth 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 2.47–2.62 Å. In the seventh 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 2.38–2.63 Å. In the eighth 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 2.43–2.63 Å. There are four 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 2.35–2.51 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 2.35–2.53 Å. In the third 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 2.37–2.59 Å. In the fourth 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 2.33–2.56 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. In the second 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.88–1.91 Å. In the fourth 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There is two shorter (1.89 Å) and two longer (1.91 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is one shorter (1.88 Å) and three longer (1.91 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. In the eighth 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the ninth 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO4 tetrahedra and corners with five FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. In the twelfth 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. All Fe–O bond lengths are 1.90 Å. There are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–O bond distances ranging from 1.95–1.98 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and corners with five FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and corners with five FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra and corners with five FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six FeO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with four OCa2Sn2 tetrahedra, a cornercorner with one OCaYFeSn trigonal pyramid, an edgeedge with one OCa2Sn2 tetrahedra, and an edgeedge with one OCa2FeSn trigonal pyramid. In the third O2- site, O2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with three OCa2Sn2 tetrahedra, corners with two OCa2FeSn trigonal pyramids, and an edgeedge with one OCa2FeSn tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom to form distorted OCaYFeSn tetrahedra that share corners with four OCa2Sn2 tetrahedra and a cornercorner with one OCa2FeSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded to two Ca2+, one Fe3+, and one Sn4+ atom to form distorted corner-sharing OCa2FeSn trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the fourteenth O2- site, O2- is bonded to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom to form distorted corner-sharing OCaYFeSn trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the sixteenth O2- site, O2- is bonded to two Ca2+, one Fe3+, and one Sn4+ atom to form distorted OCa2FeSn tetrahedra that share corners with five OY2Fe2 tetrahedra and an edgeedge with one OCa2Sn2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the nineteenth O2- site, O2- is bonded to one Ca2+, one Y3+, and two Fe3+ atoms to form distorted OCaYFe2 tetrahedra that share corners with five OCa2Sn2 tetrahedra, a cornercorner with one OCaYFeSn trigonal pyramid, and an edgeedge with one OY2Fe2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Fe3+, and one Sn4+ atom. In the twenty-second O2- site, O2- is bonded to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom to form distorted OCaYFeSn tetrahedra that share corners with five OY2Fe2 tetrahedra, corners with two OCa2FeSn trigonal pyramids, and an edgeedge with one OCaYFeSn tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the twenty-fifth O2- site, O2- is bonded to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom to form distorted OCaYFeSn tetrahedra that share corners with two OY2Fe2 tetrahedra, corners with two OCaYFeSn trigonal pyramids, and an edgeedge with one OCa2Sn2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one Sn4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, and two Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Y3+, one Fe3+, and one