Materials Data on Mn26As18CO57 by Materials Project

Abstract

Mn26CAs18O57 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are ten inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.52 Å. In the second Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.50 Å. In the third Mn site, Mn is bonded to six O atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.29 Å. In the fourth Mn site, Mn is bonded to six O atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.18–2.29 Å. In the fifth Mn site, Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.26 Å) Mn–O bond lengths. In the sixth Mn site, Mn is bonded in an octahedral geometry to six O atoms. There are three shorter (2.22 Å) and three longer (2.26 Å) Mn–O bond lengths. In the seventh Mn site, Mn is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mn–O bond distances ranging from 2.10–2.35 Å. In the eighth Mn site, Mn is bonded to six O atoms to form a mixture of distorted corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of Mn–O bond distances ranging from 2.12–2.32 Å. In the ninth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. In the tenth Mn site, Mn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.32 Å. C is bonded in a trigonal planar geometry to three equivalent O atoms. All C–O bond lengths are 1.30 Å. There are six inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.79 Å) and two longer (1.82 Å) As–O bond length. In the second As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.79–1.83 Å. In the third As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fourth As site, As is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.83 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of As–O bond distances ranging from 1.77–1.85 Å. In the sixth As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.77 Å) and two longer (1.84 Å) As–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the second O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mn and one As atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mn and one As atom. In the fifth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the sixth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the seventh O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the eighth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the ninth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the tenth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As trigonal pyramids. In the eleventh O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the twelfth O site, O is bonded to three Mn and one As atom to form a mixture of corner and edge-sharing OMn3As tetrahedra. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one As atom. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one As atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the seventeenth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As trigonal pyramids. In the eighteenth O site, O is bonded to three Mn and one As atom to form a mixture of distorted corner and edge-sharing OMn3As tetrahedra. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Mn and one C atom.