Materials Data on Al2Ge(HO3)2 by Materials Project

doi:10.17188/1280293

Title: Materials Data on Al2Ge(HO3)2 by Materials Project

Abstract

Al2Ge(HO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There is two shorter (1.79 Å) and two longer (1.80 Å) Ge–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom.

Publication Date:: 2020-07-18

Other Number(s):: mp-643346

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Al2Ge(HO3)2; Al-Ge-H-O

OSTI Identifier:: 1280293

DOI:: 10.17188/1280293

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                    The Materials Project. Materials Data on Al2Ge(HO3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280293.

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                    The Materials Project. Materials Data on Al2Ge(HO3)2 by Materials Project.  United States.  doi:10.17188/1280293.

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                    The Materials Project. 2020.  
"Materials Data on Al2Ge(HO3)2 by Materials Project".  United States.  doi:10.17188/1280293.  https://www.osti.gov/servlets/purl/1280293. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1280293,

  title        = {Materials Data on Al2Ge(HO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al2Ge(HO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with three equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with eight equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There is two shorter (1.79 Å) and two longer (1.80 Å) Ge–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one H1+ atom.},

  doi          = {10.17188/1280293},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)