Materials Data on ErCu(MoO4)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1754860· OSTI ID:1754860

ErCu(MoO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.18–2.63 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.82 Å. Cu1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Er3+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Er3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+, one Mo6+, and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+, one Mo6+, and one Cu1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Mo6+, and one Cu1+ atom.

• 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: 1754860
• Report Number(s): mp-1213667
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Er-Mo-O
ErCu(MoO4)2
crystal structure