DOI: 10.17188/1682820
title: Materials Data on Na3Ti2Mn3Si4(O8F)2 by Materials Project

description: Na3Ti2Mn3Si4(O8F)2 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.88 Å. The Na–F bond length is 2.28 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. There are one shorter (2.27 Å) and one longer (2.35 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Na–F bond lengths. 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 corners with two MnO5F octahedra, corners with five SiO4 tetrahedra, and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Ti–O bond distances ranging from 1.83–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two MnO5F octahedra, corners with five SiO4 tetrahedra, and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Ti–O bond distances ranging from 1.82–2.27 Å. There are three inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share a cornercorner with one MnO5F octahedra, corners with five SiO4 tetrahedra, an edgeedge with one MnO5F octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. The Mn–F bond length is 2.11 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share a cornercorner with one MnO5F octahedra, corners with two TiO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one MnO5F octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 2.04–2.33 Å. The Mn–F bond length is 2.28 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with two TiO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 2.04–2.30 Å. The Mn–F bond length is 2.04 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO5F octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–62°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two MnO5F octahedra, corners with three TiO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–63°. 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 corners with two equivalent TiO6 octahedra, corners with three MnO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–67°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra, corners with four MnO5F octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–71°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, and two Mn+2.33+ atoms. In the second O2- site, O2- is bonded to one Na1+, one Ti4+, one Mn+2.33+, and one Si4+ atom to form distorted ONaTiMnSi trigonal pyramids that share corners with two equivalent FNa3Mn tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, and two Mn+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn+2.33+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn+2.33+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.33+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn+2.33+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+, one Mn+2.33+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ti4+, one Mn+2.33+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, two Mn+2.33+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, one Mn+2.33+, and one Si4+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+ and two Mn+2.33+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one Mn+2.33+ atom to form distorted FNa3Mn tetrahedra that share corners with two equivalent ONaTiMnSi trigonal pyramids and an edgeedge with one FNa3Mn tetrahedra.