Materials Data on Na7Mn16O32 by Materials Project
Abstract
Na7Mn16O32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.17–2.21 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are three shorter (2.14 Å) and one longer (2.17 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.14–2.17 Å. In the fifth Na1+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-766607
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Na7Mn16O32; Mn-Na-O
- OSTI Identifier:
- 1296952
- DOI:
- https://doi.org/10.17188/1296952
Citation Formats
The Materials Project. Materials Data on Na7Mn16O32 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1296952.
The Materials Project. Materials Data on Na7Mn16O32 by Materials Project. United States. doi:https://doi.org/10.17188/1296952
The Materials Project. 2020.
"Materials Data on Na7Mn16O32 by Materials Project". United States. doi:https://doi.org/10.17188/1296952. https://www.osti.gov/servlets/purl/1296952. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1296952,
title = {Materials Data on Na7Mn16O32 by Materials Project},
author = {The Materials Project},
abstractNote = {Na7Mn16O32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.17–2.21 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are three shorter (2.14 Å) and one longer (2.17 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.14–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.21–2.26 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Na–O bond distances ranging from 2.18–2.22 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Na–O bond distances ranging from 2.14–2.19 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the ninth Mn+3.56+ site, Mn+3.56+ 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 1.95–2.29 Å. In the tenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ 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 1.94–2.28 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ 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 1.97–2.27 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 Å. In the fifteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ 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 1.96–2.29 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids.},
doi = {10.17188/1296952},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}