Materials Data on Li3VP2H2O9 by Materials Project

doi:10.17188/1302486

Title: Materials Data on Li3VP2H2O9 by Materials Project

Abstract

Li3VP2H2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.45 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.65 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent P5+ sites. In the first P5+more »« less

Publication Date:: 2020-05-02

Other Number(s):: mp-774317

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; Li3VP2H2O9; H-Li-O-P-V

OSTI Identifier:: 1302486

DOI:: https://doi.org/10.17188/1302486

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                    The Materials Project. Materials Data on Li3VP2H2O9 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1302486.

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                    The Materials Project. Materials Data on Li3VP2H2O9 by Materials Project.  United States.  doi:https://doi.org/10.17188/1302486

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                    The Materials Project. 2020.  
"Materials Data on Li3VP2H2O9 by Materials Project".  United States.  doi:https://doi.org/10.17188/1302486.  https://www.osti.gov/servlets/purl/1302486. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1302486,

  title        = {Materials Data on Li3VP2H2O9 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li3VP2H2O9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.45 Å. In the second Li1+ site, Li1+ is bonded in a distorted square co-planar geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.65 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Li–O bond distances ranging from 2.09–2.44 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of V–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.43 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one P5+, and one H1+ atom to form distorted edge-sharing OLi2PH tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Li1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing OLi3P trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent V3+, and one H1+ atom.},

  doi          = {10.17188/1302486},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)