Materials Data on KPrSiSe4 by Materials Project

doi:10.17188/1189649

Title: Materials Data on KPrSiSe4 by Materials Project

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Abstract

KPrSiSe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.89 Å. Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with two equivalent PrSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent PrSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one PrSe7 pentagonal bipyramid and edges with three equivalent PrSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Pr3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr3+, andmore »« less

Authors:: The Materials Project

Publication Date:: Fri Jul 17 00:00:00 EDT 2020

Other Number(s):: mp-13538

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; KPrSiSe4; K-Pr-Se-Si

OSTI Identifier:: 1189649

DOI:: https://doi.org/10.17188/1189649

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                    The Materials Project. Materials Data on KPrSiSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1189649.

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                    The Materials Project. Materials Data on KPrSiSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1189649

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                    The Materials Project. 2020.  
"Materials Data on KPrSiSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1189649.  https://www.osti.gov/servlets/purl/1189649. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1189649,

  title        = {Materials Data on KPrSiSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KPrSiSe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.46–3.89 Å. Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with two equivalent PrSe7 pentagonal bipyramids, a cornercorner with one SiSe4 tetrahedra, edges with two equivalent PrSe7 pentagonal bipyramids, and edges with three equivalent SiSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 3.02–3.19 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share a cornercorner with one PrSe7 pentagonal bipyramid and edges with three equivalent PrSe7 pentagonal bipyramids. There are a spread of Si–Se bond distances ranging from 2.26–2.30 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr3+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Pr3+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pr3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Pr3+, and one Si4+ atom.},

  doi          = {10.17188/1189649},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Fri Jul 17 00:00:00 EDT 2020},

  month        = {Fri Jul 17 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1189649

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