Materials Data on BaErMn2O5 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1739186· OSTI ID:1739186

BaErMn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.80 Å. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share corners with four equivalent ErO12 cuboctahedra, faces with four equivalent ErO12 cuboctahedra, and faces with eight equivalent MnO5 square pyramids. There are eight shorter (2.75 Å) and four longer (2.81 Å) Er–O bond lengths. Mn+2.50+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five equivalent MnO5 square pyramids and faces with four equivalent ErO12 cuboctahedra. There is one shorter (1.92 Å) and four longer (1.99 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Er3+, and two equivalent Mn+2.50+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Er2Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Er3+ and two equivalent Mn+2.50+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1739186
• Report Number(s): mp-1084801
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Er-Mn-O
BaErMn2O5
crystal structure