Materials Data on Pr3Si2Cl3O7 by Materials Project

doi:10.17188/1270840

Title: Materials Data on Pr3Si2Cl3O7 by Materials Project

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Abstract

Pr3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.55 Å. There are a spread of Pr–Cl bond distances ranging from 2.84–3.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. Theremore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 23 00:00:00 EDT 2020

Other Number(s):: mp-559391

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; Pr3Si2Cl3O7; Cl-O-Pr-Si

OSTI Identifier:: 1270840

DOI:: https://doi.org/10.17188/1270840

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                    The Materials Project. Materials Data on Pr3Si2Cl3O7 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1270840.

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                    The Materials Project. Materials Data on Pr3Si2Cl3O7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1270840

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                    The Materials Project. 2020.  
"Materials Data on Pr3Si2Cl3O7 by Materials Project".  United States.  doi:https://doi.org/10.17188/1270840.  https://www.osti.gov/servlets/purl/1270840. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1270840,

  title        = {Materials Data on Pr3Si2Cl3O7 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pr3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.05 Å. In the second Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.95 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.25 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.55 Å. There are a spread of Pr–Cl bond distances ranging from 2.84–3.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Pr3+ and two Si4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms.},

  doi          = {10.17188/1270840},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 23 00:00:00 EDT 2020},

  month        = {Thu Jul 23 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1270840

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