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DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two 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 two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.08 Å) Li–O bond lengths. Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.67 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three 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 1.95–2.17 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 1.93–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ 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 1.98–2.11 Å. In the second Fe+2.50+ site, Fe+2.50+ 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 1.87–1.94 Å. There are two 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 six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.70 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 1.62–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are two 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 six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 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 1.62–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the eighth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.25 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three 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 two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.44 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 two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. There are two 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 six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 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 1.58–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form OLi3Si tetrahedra that share corners with four OLi2FeSi tetrahedra and corners with two equivalent OLiFe2Si trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si trigonal pyramids. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form OLi2FeSi tetrahedra that share corners with four OLi3Si tetrahedra and corners with two equivalent OLiFe2Si trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form OLi2FeSi tetrahedra that share corners with four OLi3Si tetrahedra and corners with two equivalent OLiFe2Si trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.09 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 1.93–2.29 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.11 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.94 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four SiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted edge-sharing OLi2FeSi trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the twelfth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Li3Fe2(SiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two FeO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with four FeO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. There are four inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with five LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of edge and corner-sharing OLi2FeSi tetrahedra. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi2FeSi trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3Fe2(SiO4)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020