Materials Data on KPrGeSe4 by Materials Project

doi:10.17188/1188510

Title: Materials Data on KPrGeSe4 by Materials Project

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Abstract

KPrGeSe4 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 3.45–4.00 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 GeSe4 tetrahedra, edges with two equivalent PrSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 3.03–3.17 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one PrSe7 pentagonal bipyramid and edges with three equivalent PrSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.39 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 Ge4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Pr3+, and one Ge4+ atom to form distorted corner-sharing SeK2Pr2Ge square pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+,more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-12012

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; KPrGeSe4; Ge-K-Pr-Se

OSTI Identifier:: 1188510

DOI:: https://doi.org/10.17188/1188510

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                    The Materials Project. Materials Data on KPrGeSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1188510.

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                    The Materials Project. Materials Data on KPrGeSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1188510

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                    The Materials Project. 2020.  
"Materials Data on KPrGeSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1188510.  https://www.osti.gov/servlets/purl/1188510. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1188510,

  title        = {Materials Data on KPrGeSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {KPrGeSe4 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 3.45–4.00 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 GeSe4 tetrahedra, edges with two equivalent PrSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Pr–Se bond distances ranging from 3.03–3.17 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one PrSe7 pentagonal bipyramid and edges with three equivalent PrSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.39 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 Ge4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Pr3+, and one Ge4+ atom to form distorted corner-sharing SeK2Pr2Ge square pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Pr3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Pr3+, and one Ge4+ atom.},

  doi          = {10.17188/1188510},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1188510

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