Materials Data on Pr3(ZnAs3)2 by Materials Project

doi:10.17188/1284249

Title: Materials Data on Pr3(ZnAs3)2 by Materials Project

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Abstract

Pr3Zn2As6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.97–3.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 3.05–3.82 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.96–3.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to five As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.57–3.20 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.50 Å. There are six inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a 6-coordinate geometry to four Pr3+ and two Zn2+ atoms. In the second As+2.17- site, As+2.17- is bonded inmore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-685957

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; Pr3(ZnAs3)2; As-Pr-Zn

OSTI Identifier:: 1284249

DOI:: https://doi.org/10.17188/1284249

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                    The Materials Project. Materials Data on Pr3(ZnAs3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284249.

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                    The Materials Project. Materials Data on Pr3(ZnAs3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284249

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                    The Materials Project. 2020.  
"Materials Data on Pr3(ZnAs3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284249.  https://www.osti.gov/servlets/purl/1284249. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1284249,

  title        = {Materials Data on Pr3(ZnAs3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3Zn2As6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.97–3.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 3.05–3.82 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight As+2.17- atoms. There are a spread of Pr–As bond distances ranging from 2.96–3.53 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted L-shaped geometry to five As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.57–3.20 Å. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three As+2.17- atoms. There are a spread of Zn–As bond distances ranging from 2.44–2.50 Å. There are six inequivalent As+2.17- sites. In the first As+2.17- site, As+2.17- is bonded in a 6-coordinate geometry to four Pr3+ and two Zn2+ atoms. In the second As+2.17- site, As+2.17- is bonded in a 2-coordinate geometry to six Pr3+, three equivalent Zn2+, and one As+2.17- atom. The As–As bond length is 2.50 Å. In the third As+2.17- site, As+2.17- is bonded in a 5-coordinate geometry to four Pr3+ and one As+2.17- atom. In the fourth As+2.17- site, As+2.17- is bonded in a 7-coordinate geometry to four Pr3+ and three As+2.17- atoms. There are one shorter (2.49 Å) and two longer (3.05 Å) As–As bond lengths. In the fifth As+2.17- site, As+2.17- is bonded in a 1-coordinate geometry to four Pr3+, one Zn2+, and one As+2.17- atom. In the sixth As+2.17- site, As+2.17- is bonded in a 3-coordinate geometry to two Pr3+, two Zn2+, and two equivalent As+2.17- atoms.},

  doi          = {10.17188/1284249},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1284249

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