Materials Data on LiCaFe3SnO8 by Materials Project

Abstract

LiCaFe3SnO8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.74 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, edges with two FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 2.02–2.12 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–O bond distances ranging from 2.04–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with three FeO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn4+ atom to form OLiFe2Sn trigonal pyramids that share corners with two equivalent OLiCaFe2Sn square pyramids, corners with three OLiCaFe2Sn trigonal bipyramids, a cornercorner with one OCaFe2Sn trigonal pyramid, edges with two OLiCaFe2Sn square pyramids, and an edgeedge with one OLiCaFe2Sn trigonal bipyramid. In the third O2- site, O2- is bonded to one Li1+, one Ca2+, two Fe3+, and one Sn4+ atom to form distorted OLiCaFe2Sn trigonal bipyramids that share corners with two equivalent OLiCaFe2Sn square pyramids, a cornercorner with one OCa2Fe3 trigonal bipyramid, corners with three OLiFe2Sn trigonal pyramids, and edges with four OLiCaFe2Sn trigonal bipyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ca2+, and three Fe3+ atoms to form distorted OLiCaFe3 trigonal bipyramids that share corners with four OCa2Fe3 trigonal bipyramids, corners with three OLiFe2Sn trigonal pyramids, an edgeedge with one OLiCaFe2Sn square pyramid, and edges with three OLiCaFe2Sn trigonal bipyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ca2+, two Fe3+, and one Sn4+ atom to form distorted OLiCaFe2Sn trigonal bipyramids that share corners with two equivalent OLiCaFe3 trigonal bipyramids, corners with two equivalent OCaFe2Sn trigonal pyramids, edges with four OLiCaFe2Sn square pyramids, edges with two OCa2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe2Sn trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Ca2+, two Fe3+, and one Sn4+ atom to form distorted OLiCaFe2Sn square pyramids that share corners with two equivalent OLiCaFe2Sn trigonal bipyramids, corners with four OLiFe2Sn trigonal pyramids, edges with two OLiCaFe2Sn square pyramids, and edges with four OCa2Fe3 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Fe3+, and two Sn4+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+, two Fe3+, and one Sn4+ atom to form distorted OCaFe2Sn trigonal pyramids that share corners with three OLiCaFe3 square pyramids, corners with six OLiCaFe2Sn trigonal bipyramids, a cornercorner with one OLiFe2Sn trigonal pyramid, and edges with two OCa2Fe3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded to two Ca2+ and three Fe3+ atoms to form distorted OCa2Fe3 trigonal bipyramids that share corners with four OLiCaFe2Sn square pyramids, corners with three OLiCaFe2Sn trigonal bipyramids, edges with two OLiCaFe3 square pyramids, edges with two OLiCaFe2Sn trigonal bipyramids, and an edgeedge with one OCaFe2Sn trigonal pyramid. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, two Fe3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Ca2+, two Fe3+, and one Sn4+ atom to form distorted OLiCaFe2Sn trigonal bipyramids that share corners with two equivalent OLiCaFe2Sn square pyramids, a cornercorner with one OLiFe2Sn trigonal pyramid, an edgeedge with one OLiCaFe3 square pyramid, edges with three OCa2Fe3 trigonal bipyramids, and an edgeedge with one OCaFe2Sn trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ca2+, two Fe3+, and one Sn4+ atom to form distorted OLiCaFe2Sn square pyramids that share corners with five OCa2Fe3 trigonal bipyramids, edges with three OLiCaFe3 square pyramids, an edgeedge with one OLiCaFe2Sn trigonal bipyramid, and an edgeedge with one OLiFe2Sn trigonal pyramid. In the fourteenth O2- site, O2- is bonded to one Li1+, one Ca2+, and three Fe3+ atoms to form distorted OLiCaFe3 square pyramids that share a cornercorner with one OCa2Fe3 trigonal bipyramid, a cornercorner with one OCaFe2Sn trigonal pyramid, edges with three OLiCaFe2Sn square pyramids, edges with three OCa2Fe3 trigonal bipyramids, and an edgeedge with one OLiFe2Sn trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, and three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ca2+, and three Fe3+ atoms.