Materials Data on K2Ce(CuS2)2 by Materials Project

doi:10.17188/1686008

Title: Materials Data on K2Ce(CuS2)2 by Materials Project

Dataset
Other Related Research

Abstract

K2Ce(CuS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.39 Å. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent CeS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Ce–S bond lengths. Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CeS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent CeS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Ce3+, and three equivalent Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Ce3+, and one Cu+1.50+ atom.

Publication Date:: 2020-05-04

Other Number(s):: mp-1206020

DOE Contract Number:: AC02-05CH11231;

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Ce-Cu-K-S; crystal structure; K2Ce(CuS2)2

OSTI Identifier:: 1686008

DOI:: https://doi.org/10.17188/1686008

Citation Formats


                    Materials Data on K2Ce(CuS2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1686008.

Copy to clipboard


                    Materials Data on K2Ce(CuS2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1686008

Copy to clipboard


                    2020.  
"Materials Data on K2Ce(CuS2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1686008.  https://www.osti.gov/servlets/purl/1686008. Pub date:Mon May 04 20:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1686008,

  title        = {Materials Data on K2Ce(CuS2)2 by Materials Project},

  
  abstractNote = {K2Ce(CuS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.39 Å. Ce3+ is bonded to six S2- atoms to form CeS6 octahedra that share corners with two equivalent CuS4 tetrahedra, edges with two equivalent CeS6 octahedra, and edges with four equivalent CuS4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.76 Å) Ce–S bond lengths. Cu+1.50+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one CeS6 octahedra, corners with two equivalent CuS4 tetrahedra, edges with two equivalent CeS6 octahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent K1+, one Ce3+, and three equivalent Cu+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent K1+, two equivalent Ce3+, and one Cu+1.50+ atom.},

  doi          = {10.17188/1686008},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1686008

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on K2Ce(PO4)2 by Materials Project

Dataset

K2Ce(PO4)2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. K1+ is bonded to four equivalent O2- atoms to form distorted KO4 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra and edges with two equivalent KO4 hexagonal bipyramids. All K–O bond lengths are 2.82 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.56 Å) Ce–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent KO4 hexagonal bipyramids. All P–O bond lengths are 1.55more »« less
Materials Data on K2Ce(PO4)2 by Materials Project

Dataset

K2Ce(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.98 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.26 Å. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.52 Å. There are twomore »« less
Materials Data on RbV(CuS2)2 by Materials Project

Dataset

RbV(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.76 Å. V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of V–S bond distances ranging from 2.17–2.23 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six CuS4 tetrahedra and edges with two equivalent VS4more »« less
Materials Data on TaTl(CuS2)2 by Materials Project

Dataset

TaTl(CuS2)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share edges with four CuS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.29–2.33 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TaS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.34–2.36 Å. In the second Cu1+ site, Cu1+ is bonded tomore »« less
Materials Data on Rb2Ti(CuS2)2 by Materials Project

Dataset

Rb2Ti(CuS2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are four shorter (3.49 Å) and four longer (3.51 Å) Rb–S bond lengths. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All Ti–S bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.37 Å.more »« less

Similar Records