DOE OSTI2020
LiFe2(SiO4)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.10 Å) and two longer (2.11 Å) Li–O bond lengths. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Li–O bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.89 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Fe–O bond length. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.91 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.89 Å. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. In the sixth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.89 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom.