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Title: Materials Data on P2H24AuC8I by Materials Project

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 » 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.« less

Authors:
Publication Date:
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

Citation Formats

The Materials Project. Materials Data on P2H24AuC8I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758670.
The Materials Project. Materials Data on P2H24AuC8I by Materials Project. United States. doi:https://doi.org/10.17188/1758670
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
@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 = {2020},
month = {9}
}