Materials Data on Ba4Fe12Si8ClO35 by Materials Project

Abstract

Ba4Fe12Si8O35Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to ten O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.79–3.04 Å. The Ba–Cl bond length is 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.99 Å. There are twelve inequivalent Fe+2.58+ sites. In the first Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.32 Å. In the second Fe+2.58+ site, Fe+2.58+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeClO5 octahedra. There are a spread of Fe–O bond distances ranging from 2.13–2.36 Å. The Fe–Cl bond length is 2.60 Å. In the third Fe+2.58+ site, Fe+2.58+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. The Fe–Cl bond length is 2.56 Å. In the fourth Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.30 Å. In the fifth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeClO5 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. In the sixth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–67°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the seventh Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeClO5 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Fe–O bond distances ranging from 1.89–2.01 Å. In the eighth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three FeO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Fe–O bond distances ranging from 1.88–2.01 Å. In the ninth Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.26 Å. In the tenth Fe+2.58+ site, Fe+2.58+ is bonded to five O2- and one Cl1- atom to form distorted FeClO5 octahedra that share corners with four SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.20 Å. The Fe–Cl bond length is 2.44 Å. In the eleventh Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.37 Å. In the twelfth Fe+2.58+ site, Fe+2.58+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SiO4 tetrahedra, corners with two FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.38 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeClO5 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to three Fe+2.58+ and one Si4+ atom to form distorted OFe3Si tetrahedra that share corners with three OFe3Si tetrahedra and an edgeedge with one OFe4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.58+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.58+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to three Fe+2.58+ and one Si4+ atom to form a mixture of distorted corner and edge-sharing OFe3Si tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded to four Fe+2.58+ atoms to form distorted OFe4 tetrahedra that share a cornercorner with one OFe4 tetrahedra and edges with two OFe3Si tetrahedra. In the twenty-second O2- site, O2- is bonded to four Fe+2.58+ atoms to form a mixture of distorted corner and edge-sharing OFe4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Fe+2.58+ atoms to form distorted OFe4 tetrahedra that share corners with three OFe3Si tetrahedra and an edgeedge with one OFe4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Fe+2.58+ atoms to form distorted OFe4 tetrahedra that share corners with three OFe3Si tetrahedra and an edgeedge with one OFe4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Fe+2.58+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe+2.58+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.58+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe+2.58+ atoms. Cl1- is bonded in a 4-coordinate geometry to one Ba2+ and three Fe+2.58+ atoms.