Materials Data on Mn3(AgO2)4 by Materials Project

Abstract

Mn3(AgO2)4 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are seven inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.01 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are ten inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.56 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.19 Å) and one longer (2.50 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.77 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.48 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.19 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.49 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Ag–O bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.40 Å) and two longer (2.47 Å) Ag–O bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a distorted bent 150 degrees geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.20 Å. In the tenth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms.