Materials Data on GaPH9C3Cl3O by Materials Project

doi:10.17188/1745850

Title: Materials Data on GaPH9C3Cl3O by Materials Project

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Abstract

GaC3PH9OCl3 is beta Sn-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four GaC3PH9OCl3 clusters. Ga3+ is bonded to one O2- and three Cl1- atoms to form GaCl3O tetrahedra that share a cornercorner with one PC3O tetrahedra. The Ga–O bond length is 1.88 Å. All Ga–Cl bond lengths are 2.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one GaCl3O tetrahedra. The P–O bond length is 1.55 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: Mon May 04 00:00:00 EDT 2020

Other Number(s):: mp-1198682

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; GaPH9C3Cl3O; C-Cl-Ga-H-O-P

OSTI Identifier:: 1745850

DOI:: https://doi.org/10.17188/1745850

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                    The Materials Project. Materials Data on GaPH9C3Cl3O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1745850.

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                    The Materials Project. Materials Data on GaPH9C3Cl3O by Materials Project.  United States.  doi:https://doi.org/10.17188/1745850

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                    The Materials Project. 2020.  
"Materials Data on GaPH9C3Cl3O by Materials Project".  United States.  doi:https://doi.org/10.17188/1745850.  https://www.osti.gov/servlets/purl/1745850. Pub date:Mon May 04 00:00:00 EDT 2020

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@article{osti_1745850,

  title        = {Materials Data on GaPH9C3Cl3O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {GaC3PH9OCl3 is beta Sn-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four GaC3PH9OCl3 clusters. Ga3+ is bonded to one O2- and three Cl1- atoms to form GaCl3O tetrahedra that share a cornercorner with one PC3O tetrahedra. The Ga–O bond length is 1.88 Å. All Ga–Cl bond lengths are 2.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one GaCl3O tetrahedra. The P–O bond length is 1.55 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.},

  doi          = {10.17188/1745850},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Mon May 04 00:00:00 EDT 2020},

  month        = {Mon May 04 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1745850

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