DOI: 10.17188/1722201
title: Materials Data on Na3Mg4ScSi8(O11F)2 by Materials Project

description: Na3Mg4ScSi8(O11F)2 is Esseneite-derived structured and crystallizes in the triclinic P1 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 eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.97 Å. There are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent ScO6 octahedra, and edges with three MgO4F2 octahedra. There are two shorter (2.08 Å) and two longer (2.10 Å) Mg–O bond lengths. There are one shorter (2.05 Å) and one longer (2.07 Å) Mg–F bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- and two F1- atoms to form MgO4F2 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mg–F bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.29 Å. Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO4F2 octahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.29 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 ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO4F2 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two MgO4F2 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Sc3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Sc3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, 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 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Mg2+, one Sc3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Sc3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sc3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mg2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Mg2+ atoms.