Materials Data on Ca4Mn4O11 by Materials Project
Ca4Mn4O11 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.57 Å. There are four inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with four equivalent MnO6 octahedra and a cornercorner with one MnO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded to three Ca2+ and two Mn+3.50+ atoms to form distorted OCa3Mn2 square pyramids that share corners with two equivalent OCa3Mn2 square pyramids and corners with two equivalent OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms.