Materials Data on Li2Cu2F7 by Materials Project

doi:10.17188/1282029

Title: Materials Data on Li2Cu2F7 by Materials Project

Abstract

Li2Cu2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with three equivalent LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.83–2.20 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.80–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distortedmore »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-760304

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; Li2Cu2F7; Cu-F-Li

OSTI Identifier:: 1282029

DOI:: https://doi.org/10.17188/1282029

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                    The Materials Project. Materials Data on Li2Cu2F7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282029.

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                    The Materials Project. Materials Data on Li2Cu2F7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282029

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                    The Materials Project. 2020.  
"Materials Data on Li2Cu2F7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282029.  https://www.osti.gov/servlets/purl/1282029. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1282029,

  title        = {Materials Data on Li2Cu2F7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Cu2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with three equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Li–F bond distances ranging from 1.87–2.00 Å. There are two inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to six F1- atoms to form distorted CuF6 octahedra that share corners with three equivalent LiF4 tetrahedra. There are a spread of Cu–F bond distances ranging from 1.83–2.20 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.80–2.51 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cu+2.50+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Cu+2.50+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the fifth F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Cu+2.50+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.50+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu+2.50+ atom.},

  doi          = {10.17188/1282029},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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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Materials Data on Li2Cu2F7 by Materials Project

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Li2Cu2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.88–2.35 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three CuF6 octahedra, an edgeedge with one LiF6 octahedra, and edges with three CuF6 octahedra. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Li–F bond distances ranging frommore »« less
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Li2Cu2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with six CuF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–F bond distances ranging from 1.88–1.93 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five CuF6 octahedra and corners with two equivalent LiF4 tetrahedra. The corner-sharingmore »« less
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Li2Cu2F7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.96–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.52 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to eight F1- atoms. There are a spread of Li–F bond distances ranging frommore »« less
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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)