Materials Data on Na13Mn5(SiO3)12 by Materials Project

Abstract

Na13Mn5(SiO3)12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with three NaO8 hexagonal bipyramids, a cornercorner with one SiO4 tetrahedra, an edgeedge with one NaO8 hexagonal bipyramid, edges with two MnO6 octahedra, edges with five SiO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.74 Å. In the second 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 2.29–2.91 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 2.32–2.91 Å. In the fourth 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 2.37–3.02 Å. In the fifth 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 2.54–2.82 Å. In the sixth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.63–2.94 Å. In the seventh Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent NaO8 hexagonal bipyramids, corners with two SiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four SiO4 tetrahedra, a faceface with one NaO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.75 Å. In the eighth Na1+ site, Na1+ is bonded to eight O2- atoms to form distorted NaO8 hexagonal bipyramids that share corners with two SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, edges with two equivalent MnO6 octahedra, edges with four SiO4 tetrahedra, and faces with two MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SiO4 tetrahedra, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one MnO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.60 Å. There are five inequivalent Mn+2.20+ sites. In the first Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with four NaO8 hexagonal bipyramids, a faceface with one NaO6 octahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. In the second Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and faces with two MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. In the third Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.47 Å. In the fourth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra, faces with three NaO8 hexagonal bipyramids, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.61 Å. In the fifth Mn+2.20+ site, Mn+2.20+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SiO4 tetrahedra, a faceface with one NaO8 hexagonal bipyramid, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.22–2.44 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 NaO8 hexagonal bipyramid, corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–46°. 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 NaO8 hexagonal bipyramid, corners with three MnO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–46°. There is two shorter (1.61 Å) and two longer (1.66 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 NaO8 hexagonal bipyramid, a cornercorner with one MnO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–52°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–47°. 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 corners with three MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one NaO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two MnO6 octahedra, corners with two SiO4 tetrahedra, and edges with two NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+2.20+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mn+2.20+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mn+2.20+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+2.20+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, two Mn+2.20+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+, one Mn+2.20+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Mn+2.20+, and one Si4+ atom.