Materials Data on MnHO2 by Materials Project

Abstract

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.34 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are eight 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Mn3+ and one H1+ atom.