Materials Data on Na3Ca10Mn7V12O48 by Materials Project

Abstract

Na3Ca10V12Mn7O48 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 body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.65 Å. In the second Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.70 Å. In the third Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.52–2.66 Å. There are ten inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the third Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.62 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.60 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.31 Å. In the ninth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.63 Å. In the tenth Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.60 Å. There are twelve inequivalent V+4.92+ sites. In the first V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–O bond distances ranging from 1.73–1.78 Å. In the second V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the third V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the fourth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the fifth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.80–1.85 Å. In the sixth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the seventh V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There is one shorter (1.74 Å) and three longer (1.76 Å) V–O bond length. In the eighth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–O bond distances ranging from 1.74–1.76 Å. In the ninth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the tenth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the eleventh V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of V–O bond distances ranging from 1.74–1.77 Å. In the twelfth V+4.92+ site, V+4.92+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.73 Å) and three longer (1.76 Å) V–O bond length. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.23 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.22 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.20 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.12–2.20 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.22 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.20 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom to form distorted corner-sharing ONaCaMnV trigonal pyramids. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.92+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one V+4.92+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one V+4.92+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the thirty-eighth O2- site, O2- is bonded to one Na1+, one Ca2+, one V+4.92+, and one Mn2+ atom to form distorted corner-sharing ONaCaMnV trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one V+4.92+, and one Mn2+ atom. In the fortieth O2- site, O2- is bonded