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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li4Fe3(SiO4)3 by Materials Project

Li4Fe3(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with five LiO4 tetrahedra. There is one shorter (1.89 Å) and three longer (1.93 Å) Fe–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3(SiO4)3 by Materials Project

Li4Fe3(SiO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. 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 FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom.

36 MATERIALS SCIENCE↗