DOI: 10.17188/1679493
title: Materials Data on Na8CaMnSi12(HO8)4 by Materials Project

description: Na8CaMnSi12(HO8)4 is Esseneite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first 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 2.33–2.67 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 2.32–2.71 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.38 Å) and one longer (2.52 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.31–2.53 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and five O2- atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.34–2.59 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.20–2.36 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 MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is one shorter (1.59 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent Na1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to two equivalent Na1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees 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 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn2+, one Si4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar 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 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+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Na1+, one Mn2+, and one Si4+ atom to form distorted corner-sharing ONa2MnSi trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ca2+, and one Si4+ atom.