U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaEr2(GeO3)4 by Materials Project
Abstract
Er2CaGe4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.54 Å) Ca–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.20 Å) and two longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.41 Å) Er–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent ErO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.72–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. Inmore »
- Publication Date:
- Other Number(s):
- mp-1227561
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Er-Ge-O; CaEr2(GeO3)4; crystal structure
- OSTI Identifier:
- 1749637
- DOI:
- https://doi.org/10.17188/1749637
Citation Formats
Materials Data on CaEr2(GeO3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749637.
Materials Data on CaEr2(GeO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1749637
2020.
"Materials Data on CaEr2(GeO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1749637. https://www.osti.gov/servlets/purl/1749637. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749637,
title = {Materials Data on CaEr2(GeO3)4 by Materials Project},
abstractNote = {Er2CaGe4O12 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.54 Å) Ca–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.20 Å) and two longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.41 Å) Er–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent ErO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–71°. There are a spread of Ge–O bond distances ranging from 1.72–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Er3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Ge4+ atom.},
doi = {10.17188/1749637},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}