DOI: 10.17188/1284705
title: Materials Data on Ba8Mn8O21 by Materials Project

description: Ba8Mn8O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.00 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.15 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.89 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.05 Å. In the sixth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.16 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.06 Å. There are eight inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent MnO6 octahedra, a cornercorner with one MnO5 square pyramid, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the fifth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO5 square pyramids and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the sixth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form MnO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with two equivalent MnO5 square pyramids, and an edgeedge with one MnO5 square pyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the seventh Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. In the eighth Mn+3.25+ site, Mn+3.25+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.05 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the ninth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to four Ba2+ and two Mn+3.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Mn+3.25+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn+3.25+ atoms.