Materials Data on Pr6Si3Ni2 by Materials Project

doi:10.17188/1683233

Title: Materials Data on Pr6Si3Ni2 by Materials Project

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Abstract

Pr6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.15 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.19 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.20 Å. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.02 Å) and two longer (3.16 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom.more »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1220056

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; Pr6Si3Ni2; Ni-Pr-Si

OSTI Identifier:: 1683233

DOI:: https://doi.org/10.17188/1683233

Citation Formats


                    The Materials Project. Materials Data on Pr6Si3Ni2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683233.

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                    The Materials Project. Materials Data on Pr6Si3Ni2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683233

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                    The Materials Project. 2020.  
"Materials Data on Pr6Si3Ni2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683233.  https://www.osti.gov/servlets/purl/1683233. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1683233,

  title        = {Materials Data on Pr6Si3Ni2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.15 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.19 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.20 Å. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.02 Å) and two longer (3.16 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.05 Å) and two longer (3.13 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.19 Å. In the sixth Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. All Pr–Si bond lengths are 3.18 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.26 Å. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.22 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.30 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.17 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.29 Å. In the tenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.35 Å. There are three shorter (3.15 Å) and two longer (3.22 Å) Pr–Si bond lengths. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.32 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.14 Å) and two longer (3.32 Å) Pr–Ni bond lengths. There are two shorter (3.09 Å) and one longer (3.24 Å) Pr–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Pr and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Ni–Si bond length is 2.46 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom.},

  doi          = {10.17188/1683233},

  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/10.17188/1683233

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