Materials Data on P2H24AuC8I by Materials Project

doi:10.17188/1758670

Title: Materials Data on P2H24AuC8I by Materials Project

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Abstract

AuC8P2H24I crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four AuC8P2H24 clusters. In each AuC8P2H24 cluster, Au1- is bonded in a rectangular see-saw-like geometry to two equivalent C4- and two equivalent P5+ atoms. Both Au–C bond lengths are 2.12 Å. Both Au–P bond lengths are 2.40 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to one Au1- and three H1+ atoms. 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 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one Au1- and three C4- atoms to form distorted corner-sharing PAuC3 tetrahedra. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1173391

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; P2H24AuC8I; Au-C-H-I-P

OSTI Identifier:: 1758670

DOI:: https://doi.org/10.17188/1758670

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                    The Materials Project. Materials Data on P2H24AuC8I by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758670.

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                    The Materials Project. Materials Data on P2H24AuC8I by Materials Project.  United States.  doi:https://doi.org/10.17188/1758670

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                    The Materials Project. 2020.  
"Materials Data on P2H24AuC8I by Materials Project".  United States.  doi:https://doi.org/10.17188/1758670.  https://www.osti.gov/servlets/purl/1758670. Pub date:Thu Sep 03 00:00:00 EDT 2020

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@article{osti_1758670,

  title        = {Materials Data on P2H24AuC8I by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AuC8P2H24I crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four AuC8P2H24 clusters. In each AuC8P2H24 cluster, Au1- is bonded in a rectangular see-saw-like geometry to two equivalent C4- and two equivalent P5+ atoms. Both Au–C bond lengths are 2.12 Å. Both Au–P bond lengths are 2.40 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a trigonal non-coplanar geometry to one Au1- and three H1+ atoms. 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 1.82 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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 1.82 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one Au1- and three C4- atoms to form distorted corner-sharing PAuC3 tetrahedra. 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.},

  doi          = {10.17188/1758670},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1758670

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