Materials Data on Li5Fe5Si7O24 by Materials Project

Abstract

Li5Fe5Si7O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.16 Å. In the second 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 1.86–2.14 Å. In the third 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 1.97–2.29 Å. In the fourth 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 1.84–2.32 Å. In the fifth 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 1.94–2.19 Å. There are five 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 FeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–1.92 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.95 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.82–1.91 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.95 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.93 Å. There are seven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. 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 a cornercorner with one FeO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two FeO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom.