LiFeSi2O6 crystallizes in the orthorhombic C222 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. Fe(1) is bonded to four equivalent O(1) atoms to form distorted FeO4 tetrahedra that share corners with four equivalent Si(1)O4 tetrahedra. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms.
LiFeSi2O6 crystallizes in the orthorhombic C222 space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(1) atoms. All Li(1)-O(1) bond lengths are 1.97 Å. Fe(1) is bonded to four equivalent O(1) atoms to form distorted FeO4 tetrahedra that share corners with four equivalent Si(1)O4 tetrahedra. All Fe(1)-O(1) bond lengths are 1.89 Å. Si(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Si(1)O4 tetrahedra. Both Si(1)-O(1) bond lengths are 1.64 Å. Both Si(1)-O(2) bond lengths are 1.63 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Si(1) atoms.