Li4ScFe3(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms. Sc(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms to form ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(5), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. In the third Si site, Si(3) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. In the fourth Si site, Si(4) is bonded to one O(12), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-60°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Si(2), and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(3), one Si(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Si(2), and one Si(4) atom. In the ninth O site, O(9) is bonded to one Li(2), one Fe(1), one Fe(3), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Sc(1), one Fe(2), and one Si(2) atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(3), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Sc(1), one Fe(2), and one Si(4) atom.
Li4ScFe3(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms. Both Li(1)-O(10) bond lengths are 2.09 Å. Both Li(1)-O(3) bond lengths are 2.17 Å. Both Li(1)-O(5) bond lengths are 2.58 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(4), two equivalent O(6), and two equivalent O(9) atoms. Both Li(2)-O(4) bond lengths are 2.18 Å. Both Li(2)-O(6) bond lengths are 2.58 Å. Both Li(2)-O(9) bond lengths are 2.10 Å. In the third Li site, Li(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1), two equivalent O(12), and two equivalent O(7) atoms. Both Li(3)-O(1) bond lengths are 2.18 Å. Both Li(3)-O(12) bond lengths are 2.10 Å. Both Li(3)-O(7) bond lengths are 2.60 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(2), and two equivalent O(8) atoms. Both Li(4)-O(11) bond lengths are 2.09 Å. Both Li(4)-O(2) bond lengths are 2.17 Å. Both Li(4)-O(8) bond lengths are 2.60 Å. Sc(1) is bonded to two equivalent O(1), two equivalent O(10), and two equivalent O(12) atoms to form ScO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. Both Sc(1)-O(1) bond lengths are 2.00 Å. Both Sc(1)-O(10) bond lengths are 2.23 Å. Both Sc(1)-O(12) bond lengths are 2.11 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(11), two equivalent O(2), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Fe(1)-O(11) bond lengths are 2.06 Å. Both Fe(1)-O(2) bond lengths are 1.94 Å. Both Fe(1)-O(9) bond lengths are 2.17 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Sc(1)O6 octahedra. Both Fe(2)-O(10) bond lengths are 2.04 Å. Both Fe(2)-O(12) bond lengths are 2.19 Å. Both Fe(2)-O(3) bond lengths are 1.94 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(9) atoms to form FeO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(3)O4 tetrahedra, corners with two equivalent Si(4)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. Both Fe(3)-O(11) bond lengths are 2.19 Å. Both Fe(3)-O(4) bond lengths are 1.95 Å. Both Fe(3)-O(9) bond lengths are 2.05 Å. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(5), one O(7), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. The Si(1)-O(1) bond length is 1.61 Å. The Si(1)-O(5) bond length is 1.65 Å. The Si(1)-O(7) bond length is 1.65 Å. The Si(1)-O(9) bond length is 1.66 Å. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra, and corners with two equivalent Si(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-61°. The Si(2)-O(10) bond length is 1.66 Å. The Si(2)-O(2) bond length is 1.62 Å. The Si(2)-O(6) bond length is 1.64 Å. The Si(2)-O(8) bond length is 1.65 Å. In the third Si site, Si(3) is bonded to one O(11), one O(3), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-60°. The Si(3)-O(11) bond length is 1.66 Å. The Si(3)-O(3) bond length is 1.62 Å. The Si(3)-O(5) bond length is 1.65 Å. The Si(3)-O(7) bond length is 1.64 Å. In the fourth Si site, Si(4) is bonded to one O(12), one O(4), one O(6), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Sc(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-60°. The Si(4)-O(12) bond length is 1.65 Å. The Si(4)-O(4) bond length is 1.62 Å. The Si(4)-O(6) bond length is 1.65 Å. The Si(4)-O(8) bond length is 1.65 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one Sc(1), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Li(4), one Fe(1), and one Si(2) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one Si(3) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(2), one Fe(3), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Li(2), one Si(2), and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Li(3), one Si(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one Li(4), one Si(2), and one Si(4) atom. In the ninth O site, O(9) is bonded to one Li(2), one Fe(1), one Fe(3), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si trigonal pyramids. In the tenth O site, O(10) is bonded to one Li(1), one Sc(1), one Fe(2), and one Si(2) atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Fe(1), one Fe(3), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Li(3), one Sc(1), one Fe(2), and one Si(4) atom.