DOI: 10.17188/1278878
title: Materials Data on Be3Fe4Si3SO12 by Materials Project

description: Be3Fe4Si3SO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Be–O bond length. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four FeSO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Be–O bond length. There are eight inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fifth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the sixth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.04 Å) and two longer (2.06 Å) Fe–O bond lengths. In the seventh Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.43 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the eighth Fe2+ site, Fe2+ is bonded to one S2- and three O2- atoms to form distorted FeSO3 tetrahedra that share corners with three BeO4 tetrahedra, corners with three FeSO3 tetrahedra, and corners with three SiO4 tetrahedra. The Fe–S bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four FeSO3 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four Fe2+ atoms. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.