Na3LiFe4(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(8), and two equivalent O(9) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(12), and two equivalent O(5) atoms. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(7) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) 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(4)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(6), 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(4)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(7) 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 Fe(1)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(11), two equivalent O(8), 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(2)O6 octahedra. There are four inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(9) 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(4)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(4), and one O(6) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. In the third Si site, Si(3) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-58°. In the fourth Si site, Si(4) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-59°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Si(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), one Si(2), and one Si(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Si(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Si(2), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(2), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(3), one Fe(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(4), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Fe(2), one Fe(4), and one Si(1) atom. In the tenth O site, O(10) is bonded to one Li(1), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Fe(2), one Fe(4), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Fe(1), one Fe(3), and one Si(4) atom.
Na3LiFe4(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(4), two equivalent O(8), and two equivalent O(9) atoms. Both Na(1)-O(2) bond lengths are 2.93 Å. Both Na(1)-O(4) bond lengths are 2.45 Å. Both Na(1)-O(8) bond lengths are 2.41 Å. Both Na(1)-O(9) bond lengths are 2.41 Å. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(12), and two equivalent O(5) atoms. Both Na(2)-O(1) bond lengths are 2.43 Å. Both Na(2)-O(12) bond lengths are 2.40 Å. Both Na(2)-O(5) bond lengths are 2.41 Å. In the third Na site, Na(3) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(2), and two equivalent O(6) atoms. Both Na(3)-O(11) bond lengths are 2.40 Å. Both Na(3)-O(2) bond lengths are 2.44 Å. Both Na(3)-O(6) bond lengths are 2.41 Å. Li(1) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(3), and two equivalent O(7) atoms. Both Li(1)-O(10) bond lengths are 2.23 Å. Both Li(1)-O(3) bond lengths are 2.49 Å. Both Li(1)-O(7) bond lengths are 2.30 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(5) 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(4)O4 tetrahedra, and edges with two equivalent Fe(3)O6 octahedra. Both Fe(1)-O(10) bond lengths are 2.16 Å. Both Fe(1)-O(12) bond lengths are 2.05 Å. Both Fe(1)-O(5) bond lengths are 1.96 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(11), two equivalent O(6), 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(4)O6 octahedra. Both Fe(2)-O(11) bond lengths are 2.06 Å. Both Fe(2)-O(6) bond lengths are 1.95 Å. Both Fe(2)-O(9) bond lengths are 2.13 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(10), two equivalent O(12), and two equivalent O(7) 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 Fe(1)O6 octahedra. Both Fe(3)-O(10) bond lengths are 2.06 Å. Both Fe(3)-O(12) bond lengths are 2.14 Å. Both Fe(3)-O(7) bond lengths are 1.95 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(11), two equivalent O(8), 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(2)O6 octahedra. Both Fe(4)-O(11) bond lengths are 2.14 Å. Both Fe(4)-O(8) bond lengths are 1.96 Å. Both Fe(4)-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(3), one O(5), and one O(9) 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(4)O6 octahedra, and corners with two equivalent Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 34-59°. The Si(1)-O(1) bond length is 1.66 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(5) bond length is 1.62 Å. The Si(1)-O(9) bond length is 1.65 Å. In the second Si site, Si(2) is bonded to one O(10), one O(2), one O(4), and one O(6) 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(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-60°. The Si(2)-O(10) bond length is 1.65 Å. The Si(2)-O(2) bond length is 1.66 Å. The Si(2)-O(4) bond length is 1.66 Å. The Si(2)-O(6) bond length is 1.61 Å. In the third Si site, Si(3) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-58°. The Si(3)-O(1) bond length is 1.65 Å. The Si(3)-O(11) bond length is 1.65 Å. The Si(3)-O(3) bond length is 1.66 Å. The Si(3)-O(7) bond length is 1.62 Å. In the fourth Si site, Si(4) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, and corners with two equivalent Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 33-59°. The Si(4)-O(12) bond length is 1.65 Å. The Si(4)-O(2) bond length is 1.66 Å. The Si(4)-O(4) bond length is 1.66 Å. The Si(4)-O(8) bond length is 1.62 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Na(2), one Si(1), and one Si(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Na(1), one Na(3), one Si(2), and one Si(4) atom. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(1), one Si(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Na(1), one Si(2), and one Si(4) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Na(2), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(3), one Fe(2), and one Si(2) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(3), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Na(1), one Fe(4), and one Si(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Na(1), one Fe(2), one Fe(4), and one Si(1) atom. In the tenth O site, O(10) is bonded to one Li(1), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Na(3), one Fe(2), one Fe(4), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Na(2), one Fe(1), one Fe(3), and one Si(4) atom.