Title: Materials Data on B2P6H60Ir2C18O3F8 by Materials Project

Abstract

Ir2C9P3H29O(P(CH3)3)3(BF4)2(H2O)2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of three trimethylphosphine molecules, two water molecules, two BF4 clusters, and one Ir2C9P3H29O cluster. In each BF4 cluster, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.41–1.44 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a single-bond geometry to one B atom. In the fourth F site, F is bonded in a single-bond geometry to one B atom. In the Ir2C9P3H29O cluster, there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 1-coordinate geometry to three P, one H, and one O atom. There are a spread of Ir–P bond distances ranging from 2.23–2.43 Å. The Ir–H bond length is 1.62 Å. The Ir–O bond length is 1.99 Å. In the second Ir site, Ir is bonded in a distorted single-bond geometry to one H and onemore » O atom. The Ir–H bond length is 1.63 Å. The Ir–O bond length is 1.96 Å. There are nine 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 1.82 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 1.83 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 1.83 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 1.83 Å. All C–H bond lengths are 1.10 Å. 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 1.83 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 1.82 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 1.84 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 1.82 Å. All C–H bond lengths are 1.10 Å. There are three inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to one Ir and three C atoms. In the second P site, P is bonded in a distorted trigonal non-coplanar geometry to one Ir and three C atoms. In the third P site, P is bonded in a 3-coordinate geometry to one Ir and three C atoms. There are twenty-nine 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 Ir atom. In the nineteenth H site, H is bonded in a single-bond geometry to one Ir 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. O is bonded in a bent 120 degrees geometry to two Ir atoms.« less

Authors:

The Materials Project

Publication Date:

Sun Jan 13 00:00:00 EST 2019

Other Number(s):

mp-1229246

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; B2P6H60Ir2C18O3F8; B-C-F-H-Ir-O-P

OSTI Identifier:

1680326

DOI:

https://doi.org/10.17188/1680326