Materials Data on NaTeH12(CO)3 by Materials Project

doi:10.17188/1268562

Title: Materials Data on NaTeH12(CO)3 by Materials Project

Dataset
Other Related Research

Abstract

NaH12Te(CO)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.49 Å. C+1.67- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the fourth H1+ site,more »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-558463

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; NaTeH12(CO)3; C-H-Na-O-Te

OSTI Identifier:: 1268562

DOI:: https://doi.org/10.17188/1268562

Citation Formats


                    The Materials Project. Materials Data on NaTeH12(CO)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268562.

Copy to clipboard


                    The Materials Project. Materials Data on NaTeH12(CO)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1268562

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on NaTeH12(CO)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1268562.  https://www.osti.gov/servlets/purl/1268562. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1268562,

  title        = {Materials Data on NaTeH12(CO)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaH12Te(CO)3 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent CH3O tetrahedra and faces with two equivalent NaO6 octahedra. All Na–O bond lengths are 2.49 Å. C+1.67- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share corners with two NaO6 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Te2- and one O2- atom. The H–Te bond length is 2.50 Å. The H–O bond length is 1.01 Å. Te2- is bonded in a 4-coordinate geometry to three equivalent H1+ and one Te2- atom. The Te–Te bond length is 2.79 Å. O2- is bonded in a 2-coordinate geometry to two Na1+, one C+1.67-, and one H1+ atom.},

  doi          = {10.17188/1268562},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1268562

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Co(PO3)3 (SG:2) 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 Co(PtO2)3 by Materials Project

Dataset The Materials Project

CoPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.41 Å) Co–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. Theremore »« less
Materials Data on Co(BW)3 by Materials Project

Dataset The Materials Project

W3CoB3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent W+2.33+ sites. In the first W+2.33+ site, W+2.33+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.36–2.49 Å. In the second W+2.33+ site, W+2.33+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of W–B bond distances ranging from 2.32–2.52 Å. Co2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.07 Å. There are two inequivalent B3- sites.more »« less
Materials Data on Co(SiP)3 by Materials Project

Dataset The Materials Project

CoSi3P3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.21–2.36 Å. In the second Co3+ site, Co3+ is bonded in a 3-coordinate geometry to three Si4- atoms. All Co–Si bond lengths are 2.25 Å. There are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Co3+ and three P3+ atoms to form distorted corner-sharing SiCoP3 tetrahedra. There are a spreadmore »« less
Materials Data on CoSb(CO)3 (SG:141) 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

Similar Records