DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mo2P4H36C12Cl4O5 by Materials Project

Abstract

Mo2C6P2H18O5Cl4(P(CH3)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight trimethylphosphine molecules and four Mo2C6P2H18O5Cl4 clusters. In each Mo2C6P2H18O5Cl4 cluster, there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to three O2- and two Cl1- atoms to form distorted MoCl2O3 square pyramids that share a cornercorner with one MoCl2O3 square pyramid and a cornercorner with one PC3O tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.23 Å. There are one shorter (2.45 Å) and one longer (2.49 Å) Mo–Cl bond lengths. In the second Mo3+ site, Mo3+ is bonded to three O2- and two Cl1- atoms to form distorted MoCl2O3 square pyramids that share a cornercorner with one MoCl2O3 square pyramid and a cornercorner with one PC3O tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are one shorter (2.44 Å) and one longer (2.51 Å) Mo–Cl bond lengths. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. Inmore » the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one MoCl2O3 square pyramid. The P–O bond length is 1.53 Å. In the second P5+ site, P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one MoCl2O3 square pyramid. The P–O bond length is 1.52 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.« less

Publication Date:
Other Number(s):
mp-1205132
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; Mo2P4H36C12Cl4O5; C-Cl-H-Mo-O-P
OSTI Identifier:
1707288
DOI:
https://doi.org/10.17188/1707288

Citation Formats

The Materials Project. Materials Data on Mo2P4H36C12Cl4O5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1707288.
The Materials Project. Materials Data on Mo2P4H36C12Cl4O5 by Materials Project. United States. doi:https://doi.org/10.17188/1707288
The Materials Project. 2019. "Materials Data on Mo2P4H36C12Cl4O5 by Materials Project". United States. doi:https://doi.org/10.17188/1707288. https://www.osti.gov/servlets/purl/1707288. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1707288,
title = {Materials Data on Mo2P4H36C12Cl4O5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2C6P2H18O5Cl4(P(CH3)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight trimethylphosphine molecules and four Mo2C6P2H18O5Cl4 clusters. In each Mo2C6P2H18O5Cl4 cluster, there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to three O2- and two Cl1- atoms to form distorted MoCl2O3 square pyramids that share a cornercorner with one MoCl2O3 square pyramid and a cornercorner with one PC3O tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.23 Å. There are one shorter (2.45 Å) and one longer (2.49 Å) Mo–Cl bond lengths. In the second Mo3+ site, Mo3+ is bonded to three O2- and two Cl1- atoms to form distorted MoCl2O3 square pyramids that share a cornercorner with one MoCl2O3 square pyramid and a cornercorner with one PC3O tetrahedra. There are a spread of Mo–O bond distances ranging from 1.72–2.27 Å. There are one shorter (2.44 Å) and one longer (2.51 Å) Mo–Cl bond lengths. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.79 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the fifth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one P5+ and three H1+ atoms to form distorted corner-sharing CPH3 tetrahedra. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one MoCl2O3 square pyramid. The P–O bond length is 1.53 Å. In the second P5+ site, P5+ is bonded to three C4- and one O2- atom to form PC3O tetrahedra that share a cornercorner with one MoCl2O3 square pyramid. The P–O bond length is 1.52 Å. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo3+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo3+ atom.},
doi = {10.17188/1707288},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}