Materials Data on BaEu2Mn2O7 by Materials Project
BaEu2Mn2O7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. There are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.83 Å. In the second Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the third Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.83 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.07 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five MnO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the second O2- site, O2- is bonded to two Ba2+, two Eu3+, and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Eu2Mn2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two Eu3+, and two Mn3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Eu3+ and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Mn3+ atoms.