Materials Data on Ba2Y2Mn4O11 by Materials Project
Ba2Y2Mn4O11 crystallizes in the triclinic P-1 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 BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.84–3.18 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent MnO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.78–3.29 Å. Y3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Y–O bond distances ranging from 2.46–2.80 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three equivalent MnO6 octahedra, corners with two equivalent MnO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO5 trigonal bipyramids, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Y3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Mn3+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Y3+ and two equivalent Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, two equivalent Y3+, and two equivalent Mn3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1697082
- Report Number(s):
- mp-1228262
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ba2La2Mn4O11 by Materials Project
Materials Data on BaMn2Ru4O11 by Materials Project