Materials Data on YFeGe2O7 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1298759· OSTI ID:1298759

YFeGe2O7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.45 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.74–2.35 Å. In the third Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.34 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Ge4+ 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: 1298759
• Report Number(s): mp-769425
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ge-O-Y
YFeGe2O7
crystal structure