Materials Data on Y3HoFe4(Ge2O7)4 by Materials Project

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

DOI:https://doi.org/10.17188/1716947· OSTI ID:1716947

HoY3Fe4(Ge2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.46 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the fifth 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 1.75–2.36 Å. In the sixth 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 1.75–2.36 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Y3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ge4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ge4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Y3+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ 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: 1716947
• Report Number(s): mp-1216291
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Ge-Ho-O-Y
Y3HoFe4(Ge2O7)4
crystal structure