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

Abstract

ReH(CO)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ReH(CO)4 clusters. In two of the ReH(CO)4 clusters, there are five 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 38–40°. There are a spread of Re–C bond distances ranging from 1.93–2.00 Å. There is one shorter (1.85 Å) and one longer (1.86 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 octahedra tilt angles range from 38–47°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.84 Å) and one longer (1.86 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 47–49°. There are a spread of Re–C bond distances ranging from 1.94–2.00 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Re–H bond length. In the fourth Re7+ site, Re7+ is bondedmore » to four C and two H1+ atoms to form corner-sharing ReH2C4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Re–H bond length. In the fifth 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 40–51°. There are a spread of Re–C bond distances ranging from 1.94–2.00 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Re–H bond length. There are twenty inequivalent C sites. In the first 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 second 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 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 distorted 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 linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 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 1.16 Å. In the ninth 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 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 linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 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. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the fifth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re7+ atoms. There are twenty 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. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one C atom. In two of the ReH(CO)4 clusters, there are five 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 38–41°. There is two shorter (1.94 Å) and two longer (2.01 Å) Re–C bond length. There is one shorter (1.86 Å) and one longer (1.87 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 octahedra tilt angles range from 38–49°. There are a spread of Re–C bond distances ranging from 1.94–2.01 Å. There is one shorter (1.85 Å) and one longer (1.86 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 48–49°. There are a spread of Re–C bond distances ranging from 1.95–2.01 Å. There is one shorter (1.83 Å) and one longer (1.84 Å) Re–H bond length. In the fourth 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 48–50°. There is two shorter (1.94 Å) and two longer (2.00 Å) Re–C bond length. There is one shorter (1.83 Å) and one longer (1.85 Å) Re–H bond length. In the fifth 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 41–50°. There are a spread of Re–C bond distances ranging from 1.93–2.01 Å. Both Re–H bond lengths are 1.86 Å. There are twenty inequivalent C sites. In the first 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 second 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 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 distorted 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 linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.17 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 distorted linear geometry to one Re7+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth 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 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 1.17 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 1.16 Å. In the thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 twentieth 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. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 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. In the fourth H1+ site, H1+ is bonded in a bent 120 degrees geometry to two Re7+ atoms. In the fifth H1+ site, H1+ is bonded in a bent 150 degrees geometry to two Re7+ atoms. There are twenty 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. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourteenth O2- site, O2- is bonded in a single-bond geome« less

Authors:

The Materials Project

Publication Date:

2014-05-03

Other Number(s):

mp-722571

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:

1287487

DOI:

https://doi.org/10.17188/1287487