Materials Data on Li15Fe15SiO32 by Materials Project

Abstract

Li15Fe15SiO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fifteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with five FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.31 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with six FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with seven FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.16 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with six FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.10 Å) Li–O bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three LiO4 tetrahedra, and corners with seven FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.20 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with five FeO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with eight FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.11 Å. There are fifteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.93 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.97 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.92 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.93 Å) Fe–O bond length. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.94 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) Fe–O bond length. In the thirteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is three shorter (1.90 Å) and one longer (1.94 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with seven LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the second O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with six OLi2Fe2 tetrahedra, corners with two equivalent OLi2FeSi trigonal pyramids, and an edgeedge with one OLi2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi trigonal pyramids that share corners with eight OLi2FeSi tetrahedra and an edgeedge with one OLi2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the eighth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form distorted corner-sharing OLi2Fe2 tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2Fe2 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-third O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Li1+ and two Fe3+ atoms to form corner-sharing OLi2Fe2