DOI: 10.17188/1680941
title: Materials Data on KNa2LiTi2MnFe(SiO3)8 by Materials Project

description: KNa2LiTi2MnFe(SiO3)8 is Esseneite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.33 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.96 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–O bond distances ranging from 1.73–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ti–O bond distances ranging from 1.74–2.25 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mn–O bond distances ranging from 2.07–2.30 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with five SiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Fe–O bond distances ranging from 2.01–2.29 Å. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Mn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Mn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Fe2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Fe2+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Na1+, and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Fe2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Fe2+ atom. In the twenty-fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Ti4+, and one Mn2+ atom.