Materials Data on Tl5(C2O3)2 by Materials Project

doi:10.17188/1680928

Title: Materials Data on Tl5(C2O3)2 by Materials Project

Dataset
Other Related Research

Abstract

(C)2Tl5(CO3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ethyne molecules and two Tl5(CO3)2 sheets oriented in the (0, 1, 0) direction. In each Tl5(CO3)2 sheet, there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.05 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. Inmore »« less

Authors:: The Materials Project

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

Other Number(s):: mp-1208465

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; Tl5(C2O3)2; C-O-Tl

OSTI Identifier:: 1680928

DOI:: https://doi.org/10.17188/1680928

Citation Formats


                    The Materials Project. Materials Data on Tl5(C2O3)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680928.

Copy to clipboard


                    The Materials Project. Materials Data on Tl5(C2O3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680928

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Tl5(C2O3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680928.  https://www.osti.gov/servlets/purl/1680928. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1680928,

  title        = {Materials Data on Tl5(C2O3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(C)2Tl5(CO3)2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of eight ethyne molecules and two Tl5(CO3)2 sheets oriented in the (0, 1, 0) direction. In each Tl5(CO3)2 sheet, there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.13 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.02 Å. In the third Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.55–3.05 Å. There are two inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C+1.75+ site, C+1.75+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.},

  doi          = {10.17188/1680928},

  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/10.17188/1680928

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg(C2O3)2 by Materials Project

Dataset The Materials Project

Mg(CO3)2(C)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Mg(CO3)2 sheets oriented in the (1, 0, 0) direction. In each Mg(CO3)2 sheet, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.16 Å. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distortedmore »« less
Materials Data on CdH4(C2O3)2 by Materials Project

Dataset The Materials Project

CdC4H4O6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine CdC4H4O6 clusters. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.39 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are two inequivalent H1+ sites. Inmore »« less
Materials Data on MnH4(C2O3)2 by Materials Project

Dataset The Materials Project

MnH4(C2O3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve MnH4(C2O3)2 clusters. In four of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.17 Å) and four longer (2.22 Å) Mn–O bond lengths. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26more »« less
Materials Data on CdH4(C2O3)2 by Materials Project

Dataset The Materials Project

CdC4H4O6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdC4H4O6 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cd–O bond distances ranging from 2.26–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2-more »« less
Materials Data on Co(C2O3)2 by Materials Project

Dataset The Materials Project

Co(CO3)2(C)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of four ethyne molecules and two Co(CO3)2 sheets oriented in the (1, 0, 0) direction. In each Co(CO3)2 sheet, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–1.97 Å. C+2.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bentmore »« less

Similar Records