Materials Data on MnHO2 by Materials Project

Abstract

MnOOH crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Mn–O bond distances ranging from 1.93–2.21 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.96–2.19 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Mn–O bond distances ranging from 2.05–2.34 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Mn–O bond distances ranging from 1.90–2.37 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.42 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Mn–O bond distances ranging from 2.01–2.30 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–O bond distances ranging from 1.92–2.29 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.90–2.09 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Mn–O bond distances ranging from 1.91–2.32 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.12 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Mn–O bond distances ranging from 1.90–2.12 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.09 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mn–O bond distances ranging from 1.95–2.27 Å. There are sixteen 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 0.97 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 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn3+ and one H1+ atom.