Materials Data on Na7Mn11O24 by Materials Project
Na7Mn11O24 is Spinel-like structured and crystallizes in the triclinic P-1 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 2.32–2.45 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Na–O bond distances ranging from 2.20–2.23 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Na–O bond distances ranging from 2.20–2.23 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Na–O bond distances ranging from 2.13–2.20 Å. There are seven inequivalent Mn+3.73+ sites. In the first Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the second Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the third Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fourth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.28 Å. In the sixth Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.73+ site, Mn+3.73+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.73+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with three ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, and edges with two ONaMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Mn+3.73+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Na1+ and two Mn+3.73+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with six ONaMn3 tetrahedra, corners with five ONa2Mn2 trigonal pyramids, and edges with two ONaMn3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, an edgeedge with one ONaMn3 tetrahedra, and edges with two ONaMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form distorted ONaMn3 trigonal pyramids that share corners with seven ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Na1+ and three Mn+3.73+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1296149
- Report Number(s):
- mp-765608
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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