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Title: Materials Data on P7H54Ir2C18ClF6 by Materials Project

Abstract

Ir2C18P6H54ClPF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ir2C18P6H54Cl clusters and two PF6 clusters. In each Ir2C18P6H54Cl cluster, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted see-saw-like geometry to three P and one Cl atom. There are one shorter (2.19 Å) and two longer (2.30 Å) Ir–P bond lengths. The Ir–Cl bond length is 2.51 Å. In the second Ir site, Ir is bonded in a distorted see-saw-like geometry to three P and one Cl atom. There are a spread of Ir–P bond distances ranging from 2.19–2.31 Å. The Ir–Cl bond length is 2.49 Å. There are eighteen inequivalent C sites. In the first C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one P andmore » three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the twelfth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the thirteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the fifteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the sixteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the seventeenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the eighteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. In the second P site, P is bonded in a 4-coordinate geometry to one Ir and three C atoms. In the third P site, P is bonded in a 4-coordinate geometry to one Ir and three C atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. In the fifth P site, P is bonded in a 4-coordinate geometry to one Ir and three C atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. There are fifty-four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the thirty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fortieth H site, H is bonded in a single-bond geometry to one C atom. In the forty-first H site, H is bonded in a single-bond geometry to one C atom. In the forty-second H site, H is bonded in a single-bond geometry to one C atom. In the forty-third H site, H is bonded in a single-bond geometry to one C atom. In the forty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the forty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the forty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the forty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the forty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the forty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fiftieth H site, H is bonded in a single-bond geometry to one C atom. In the fifty-first H site, H is bonded in a single-bond geometry to one C atom. In the fifty-second H site, H is bonded in a single-bond geometry to one C atom. In the fifty-third H site, H is bonded in a single-bond geometry to one C atom. In the fifty-fourth H site, H is bonded in a single-bond geometry to one C atom. Cl is bonded in a linear geometry to two Ir atoms. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There is three shorter (1.64 Å) and three longer (1.65 Å) P–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1196516
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; P7H54Ir2C18ClF6; C-Cl-F-H-Ir-P
OSTI Identifier:
1683923
DOI:
https://doi.org/10.17188/1683923

Citation Formats

The Materials Project. Materials Data on P7H54Ir2C18ClF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1683923.
The Materials Project. Materials Data on P7H54Ir2C18ClF6 by Materials Project. United States. doi:https://doi.org/10.17188/1683923
The Materials Project. 2019. "Materials Data on P7H54Ir2C18ClF6 by Materials Project". United States. doi:https://doi.org/10.17188/1683923. https://www.osti.gov/servlets/purl/1683923. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1683923,
title = {Materials Data on P7H54Ir2C18ClF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ir2C18P6H54ClPF6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Ir2C18P6H54Cl clusters and two PF6 clusters. In each Ir2C18P6H54Cl cluster, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted see-saw-like geometry to three P and one Cl atom. There are one shorter (2.19 Å) and two longer (2.30 Å) Ir–P bond lengths. The Ir–Cl bond length is 2.51 Å. In the second Ir site, Ir is bonded in a distorted see-saw-like geometry to three P and one Cl atom. There are a spread of Ir–P bond distances ranging from 2.19–2.31 Å. The Ir–Cl bond length is 2.49 Å. There are eighteen inequivalent C sites. In the first C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the ninth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the tenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the eleventh C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the twelfth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. In the thirteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the fifteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.85 Å. All C–H bond lengths are 1.10 Å. In the sixteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the seventeenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.84 Å. All C–H bond lengths are 1.10 Å. In the eighteenth C site, C is bonded to one P and three H atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.83 Å. All C–H bond lengths are 1.10 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. In the second P site, P is bonded in a 4-coordinate geometry to one Ir and three C atoms. In the third P site, P is bonded in a 4-coordinate geometry to one Ir and three C atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. In the fifth P site, P is bonded in a 4-coordinate geometry to one Ir and three C atoms. In the sixth P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. There are fifty-four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the thirty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fortieth H site, H is bonded in a single-bond geometry to one C atom. In the forty-first H site, H is bonded in a single-bond geometry to one C atom. In the forty-second H site, H is bonded in a single-bond geometry to one C atom. In the forty-third H site, H is bonded in a single-bond geometry to one C atom. In the forty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the forty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the forty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the forty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the forty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the forty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the fiftieth H site, H is bonded in a single-bond geometry to one C atom. In the fifty-first H site, H is bonded in a single-bond geometry to one C atom. In the fifty-second H site, H is bonded in a single-bond geometry to one C atom. In the fifty-third H site, H is bonded in a single-bond geometry to one C atom. In the fifty-fourth H site, H is bonded in a single-bond geometry to one C atom. Cl is bonded in a linear geometry to two Ir atoms. In each PF6 cluster, P is bonded in an octahedral geometry to six F atoms. There is three shorter (1.64 Å) and three longer (1.65 Å) P–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a single-bond geometry to one P atom. In the third F site, F is bonded in a single-bond geometry to one P atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom.},
doi = {10.17188/1683923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}