Title: Materials Data on Mn12HO24 by Materials Project

Abstract

Mn12HO24 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to sixmore » O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the tenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the twelfth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the thirteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the sixteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventeenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the eighteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the nineteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the twentieth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the twenty-first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the twenty-second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the twenty-third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the twenty-fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.92+ and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.92+ and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms.« less

Authors:

The Materials Project

Publication Date:

2020-06-04

Other Number(s):

mp-1080220

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; Mn12HO24; H-Mn-O

OSTI Identifier:

1664181

DOI:

https://doi.org/10.17188/1664181