DOI: 10.17188/1652089
title: Materials Data on Na3LiMg4(Si2O5)6 by Materials Project

description: Na3LiMg4(Si2O5)6 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Na–O bond distances ranging from 3.05–3.07 Å. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Li–O bond lengths are 2.01 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two MgO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There is two shorter (1.97 Å) and two longer (1.98 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. All Mg–O bond lengths are 1.97 Å. There are six 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 MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Mg2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Li1+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms.