U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on LiCd4Ge5HO15 by Materials Project
Abstract
LiCd4Ge5HO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.44 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.45 Å. There are five inequivalent Ge4+ sites. In themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24405
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; LiCd4Ge5HO15; Cd-Ge-H-Li-O
- OSTI Identifier:
- 1200077
- DOI:
- https://doi.org/10.17188/1200077
Citation Formats
The Materials Project. Materials Data on LiCd4Ge5HO15 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200077.
The Materials Project. Materials Data on LiCd4Ge5HO15 by Materials Project. United States. doi:https://doi.org/10.17188/1200077
The Materials Project. 2020.
"Materials Data on LiCd4Ge5HO15 by Materials Project". United States. doi:https://doi.org/10.17188/1200077. https://www.osti.gov/servlets/purl/1200077. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1200077,
title = {Materials Data on LiCd4Ge5HO15 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCd4Ge5HO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.44 Å. In the second Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–3.00 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with three CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six GeO4 tetrahedra and edges with four CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.45 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the fifth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four CdO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.42 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+, one Ge4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Cd2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two Cd2+, and one Ge4+ atom to form distorted corner-sharing OLiCd2Ge tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Cd2+, one Ge4+, and one H1+ atom. In the seventh O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form distorted corner-sharing OCd3Ge tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded to three Cd2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCd3Ge tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Ge4+ atom.},
doi = {10.17188/1200077},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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