Materials Data on K3Lu(PO4)2 by Materials Project

doi:10.17188/1192931

Title: Materials Data on K3Lu(PO4)2 by Materials Project

Abstract

K3Lu(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.23 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent LuO6 octahedra. There are six shorter (3.16 Å) and six longer (3.36 Å) K–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bondmore »« less

Publication Date:: 2020-07-15

Other Number(s):: mp-18150

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; K3Lu(PO4)2; K-Lu-O-P

OSTI Identifier:: 1192931

DOI:: https://doi.org/10.17188/1192931

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                    The Materials Project. Materials Data on K3Lu(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1192931.

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                    The Materials Project. Materials Data on K3Lu(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1192931

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                    The Materials Project. 2020.  
"Materials Data on K3Lu(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1192931.  https://www.osti.gov/servlets/purl/1192931. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1192931,

  title        = {Materials Data on K3Lu(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {K3Lu(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.23 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.93 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent LuO6 octahedra. There are six shorter (3.16 Å) and six longer (3.36 Å) K–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.18 Å) and three longer (2.23 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Lu–O bond lengths are 2.19 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LuO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–31°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Lu3+, and one P5+ atom.},

  doi          = {10.17188/1192931},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)