Materials Data on CsU2H3(C2O7)2 by Materials Project

doi:10.17188/1277445

Title: Materials Data on CsU2H3(C2O7)2 by Materials Project

Dataset
Other Related Research

Abstract

CsU2H3(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.41 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2-more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-605374

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; CsU2H3(C2O7)2; C-Cs-H-O-U

OSTI Identifier:: 1277445

DOI:: https://doi.org/10.17188/1277445

Citation Formats


                    The Materials Project. Materials Data on CsU2H3(C2O7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277445.

Copy to clipboard


                    The Materials Project. Materials Data on CsU2H3(C2O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1277445

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CsU2H3(C2O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1277445.  https://www.osti.gov/servlets/purl/1277445. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1277445,

  title        = {Materials Data on CsU2H3(C2O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsU2H3(C2O7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.41 Å. There are a spread of Cs–O bond distances ranging from 3.13–3.59 Å. U4+ is bonded to seven O2- atoms to form distorted corner-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent U4+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one U4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Cs1+ and two equivalent H1+ atoms.},

  doi          = {10.17188/1277445},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1277445

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on K2NiH12(C2O7)2 (SG:14) 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 Na5ScH4(C2O7)2 by Materials Project

Dataset The Materials Project

Na5ScH4(C2O7)2 crystallizes in the tetragonal P-42_1c 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. In the second Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Sc–O bond lengths. C4+ is bonded in amore »« less
Materials Data on CsVH12(C2O7)2 by Materials Project

Dataset The Materials Project

CsVH12(C2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four H1+ and ten O2- atoms. There are three shorter (3.38 Å) and one longer (3.39 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.23–3.55 Å. V5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.01 Å) and four longer (2.06 Å) V–O bond lengths. There are four inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a bent 120 degrees geometry to two O2-more »« less
Materials Data on NiP2H24(C2O7)2 (SG:14) 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 Rb2NaZn2H5(C2O7)2 by Materials Project

Dataset The Materials Project

Rb2NaZn2H5(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to one H1+ and nine O2- atoms. The Rb–H bond length is 2.98 Å. There are a spread of Rb–O bond distances ranging from 2.89–3.26 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.74 Å. Zn2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.27 Å. There are two inequivalent C4+ sites. In themore »« less

Similar Records