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Title: Materials Data on ReH(CO)4 by Materials Project

Abstract

ReH(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ReH(CO)4 clusters. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.94 Å) and two longer (2.00 Å) Re–C bond length. There is one shorter (1.87 Å) and one longer (1.89 Å) Re–H bond length. In the second Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Re–H bond length. In the third Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Re–H bond length. There are twelve inequivalent C sites. In the first C site, C ismore » bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199783
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; ReH(CO)4; C-H-O-Re
OSTI Identifier:
1707965
DOI:
https://doi.org/10.17188/1707965

Citation Formats

The Materials Project. Materials Data on ReH(CO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707965.
The Materials Project. Materials Data on ReH(CO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1707965
The Materials Project. 2020. "Materials Data on ReH(CO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1707965. https://www.osti.gov/servlets/purl/1707965. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707965,
title = {Materials Data on ReH(CO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {ReH(CO)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ReH(CO)4 clusters. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There is two shorter (1.94 Å) and two longer (2.00 Å) Re–C bond length. There is one shorter (1.87 Å) and one longer (1.89 Å) Re–H bond length. In the second Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Re–H bond length. In the third Re7+ site, Re7+ is bonded to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Re–H bond length. There are twelve inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. In the seventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 Å. In the ninth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C site, C is bonded in a linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C site, C is bonded in a distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.15 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the second H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the third H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C atom.},
doi = {10.17188/1707965},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}