Materials Data on PRu5C16(O5F)3 by Materials Project

doi:10.17188/1281517

Title: Materials Data on PRu5C16(O5F)3 by Materials Project

Dataset
Other Related Research

Abstract

(Ru)5P(CO)15CF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, sixty formaldehyde molecules, four phosphine molecules, and twenty ruthenium molecules.

Authors:: The Materials Project

Publication Date:: Sat Jun 28 00:00:00 EDT 2014

Other Number(s):: mp-667366

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; PRu5C16(O5F)3; C-F-O-P-Ru

OSTI Identifier:: 1281517

DOI:: https://doi.org/10.17188/1281517

Citation Formats


                    The Materials Project. Materials Data on PRu5C16(O5F)3 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1281517.

Copy to clipboard


                    The Materials Project. Materials Data on PRu5C16(O5F)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1281517

Copy to clipboard


                    The Materials Project. 2014.  
"Materials Data on PRu5C16(O5F)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1281517.  https://www.osti.gov/servlets/purl/1281517. Pub date:Sat Jun 28 00:00:00 EDT 2014

Copy to clipboard


                    
@article{osti_1281517,

  title        = {Materials Data on PRu5C16(O5F)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Ru)5P(CO)15CF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules, sixty formaldehyde molecules, four phosphine molecules, and twenty ruthenium molecules.},

  doi          = {10.17188/1281517},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jun 28 00:00:00 EDT 2014},

  month        = {Sat Jun 28 00:00:00 EDT 2014}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1281517

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Na3Ca3Zr2Si4(O5F)3 by Materials Project

Dataset The Materials Project

Na3Ca3Zr2Si4(O5F)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.62 Å. The Na–F bond length is 2.24 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. The Na–F bond length is 2.28 Å. In the third Na1+ site, Na1+more »« less
Materials Data on Al3P2H14(O5F)3 by Materials Project

Dataset The Materials Project

Al3P2H10O13F3(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and one Al3P2H10O13F3 sheet oriented in the (0, 1, 0) direction. In the Al3P2H10O13F3 sheet, there are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO4F2 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. The Al–F bond length is 1.85 Å. In themore »« less
Materials Data on Al6B5(O5F)3 by Materials Project

Dataset The Materials Project

Al6B5(O5F)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Al3+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing AlO5F octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. The Al–F bond length is 1.83 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. In the second B3+ site, B3+ is bonded in a trigonalmore »« less
Materials Data on Na3Ca3Zr2Si4(O5F)3 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Na2Ca4YZrSi4(O5F)3 by Materials Project

Dataset The Materials Project

Na2Ca4YZrSi4(O5F)3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.71 Å. There are a spread of Na–F bond distances ranging from 2.31–2.44 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.03 Å. There are onemore »« less

Similar Records