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Title: Materials Data on TcP4H36(C6Br)2 by Materials Project

Abstract

TcP4H36(C6Br)2 is Copper structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two TcP4H36(C6Br)2 clusters. Tc3- is bonded to four equivalent P5+ and two equivalent Br1- atoms to form TcP4Br2 octahedra that share corners with twelve CPH3 tetrahedra. All Tc–P bond lengths are 2.44 Å. Both Tc–Br bond lengths are 2.61 Å. There are two inequivalent C+3.92- sites. In the first C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two equivalent CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the second C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a 4-coordinate geometry to one Tc3- and three C+3.92- atoms. There are five inequivalent H+0.89+ sites. In the first H+0.89+more » site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. Br1- is bonded in a single-bond geometry to one Tc3- atom.« less

Publication Date:
Other Number(s):
mp-1198414
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; TcP4H36(C6Br)2; Br-C-H-P-Tc
OSTI Identifier:
1656123
DOI:
https://doi.org/10.17188/1656123

Citation Formats

The Materials Project. Materials Data on TcP4H36(C6Br)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1656123.
The Materials Project. Materials Data on TcP4H36(C6Br)2 by Materials Project. United States. doi:https://doi.org/10.17188/1656123
The Materials Project. 2020. "Materials Data on TcP4H36(C6Br)2 by Materials Project". United States. doi:https://doi.org/10.17188/1656123. https://www.osti.gov/servlets/purl/1656123. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1656123,
title = {Materials Data on TcP4H36(C6Br)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TcP4H36(C6Br)2 is Copper structured and crystallizes in the tetragonal I-42m space group. The structure is zero-dimensional and consists of two TcP4H36(C6Br)2 clusters. Tc3- is bonded to four equivalent P5+ and two equivalent Br1- atoms to form TcP4Br2 octahedra that share corners with twelve CPH3 tetrahedra. All Tc–P bond lengths are 2.44 Å. Both Tc–Br bond lengths are 2.61 Å. There are two inequivalent C+3.92- sites. In the first C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two equivalent CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 57°. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the second C+3.92- site, C+3.92- is bonded to one P5+ and three H+0.89+ atoms to form distorted CPH3 tetrahedra that share a cornercorner with one TcP4Br2 octahedra and corners with two CPH3 tetrahedra. The corner-sharing octahedral tilt angles are 62°. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded in a 4-coordinate geometry to one Tc3- and three C+3.92- atoms. There are five inequivalent H+0.89+ sites. In the first H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the second H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the third H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fourth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. In the fifth H+0.89+ site, H+0.89+ is bonded in a single-bond geometry to one C+3.92- atom. Br1- is bonded in a single-bond geometry to one Tc3- atom.},
doi = {10.17188/1656123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}