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Title: Materials Data on SiPH18C6INCl by Materials Project

Abstract

SiC6PNH18ICl crystallizes in the orthorhombic Iba2 space group. The structure is zero-dimensional and consists of eight SiC6PNH18ICl clusters. Si4+ is bonded to three C+3.67- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one PC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.77 Å. There are six inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- 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 C+3.67- site, C+3.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.67- site, C+3.67- is bonded tomore » one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the sixth C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C+3.67- and one N3- atom to form PC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. The P–N bond length is 1.62 Å. N3- is bonded in a 3-coordinate geometry to one Si4+, one P5+, and one I1- atom. The N–I bond length is 2.29 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. I1- is bonded in a linear geometry to one N3- and one Cl1- atom. The I–Cl bond length is 2.65 Å. Cl1- is bonded in a single-bond geometry to one I1- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-738707
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SiPH18C6INCl; C-Cl-H-I-N-P-Si
OSTI Identifier:
1268364
DOI:
10.17188/1268364

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SiPH18C6INCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268364.
Persson, Kristin, & Project, Materials. Materials Data on SiPH18C6INCl by Materials Project. United States. doi:10.17188/1268364.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SiPH18C6INCl by Materials Project". United States. doi:10.17188/1268364. https://www.osti.gov/servlets/purl/1268364. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1268364,
title = {Materials Data on SiPH18C6INCl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SiC6PNH18ICl crystallizes in the orthorhombic Iba2 space group. The structure is zero-dimensional and consists of eight SiC6PNH18ICl clusters. Si4+ is bonded to three C+3.67- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one PC3N tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.77 Å. There are six inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- 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 C+3.67- site, C+3.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the third C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C+3.67- site, C+3.67- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.81 Å. All C–H bond lengths are 1.10 Å. In the sixth C+3.67- site, C+3.67- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to three C+3.67- and one N3- atom to form PC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra. The P–N bond length is 1.62 Å. N3- is bonded in a 3-coordinate geometry to one Si4+, one P5+, and one I1- atom. The N–I bond length is 2.29 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.67- atom. I1- is bonded in a linear geometry to one N3- and one Cl1- atom. The I–Cl bond length is 2.65 Å. Cl1- is bonded in a single-bond geometry to one I1- atom.},
doi = {10.17188/1268364},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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