Materials Data on Ce5(C2Br)3 by Materials Project

doi:10.17188/1681475

Title: Materials Data on Ce5(C2Br)3 by Materials Project

Dataset
Other Related Research

Abstract

Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Ce–C bond distances ranging from 2.41–2.84 Å. The Ce–Br bond length is 3.42 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.43–2.69 Å. Both Ce–Br bond lengths are 3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.42–2.68 Å. There are two shorter (3.05 Å) and one longer (3.10 Å) Ce–Br bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.71 Å. There are two shorter (3.01 Å) and one longer (3.16 Å) Ce–Br bond lengths. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1193043

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; Ce5(C2Br)3; Br-C-Ce

OSTI Identifier:: 1681475

DOI:: https://doi.org/10.17188/1681475

Citation Formats


                    The Materials Project. Materials Data on Ce5(C2Br)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681475.

Copy to clipboard


                    The Materials Project. Materials Data on Ce5(C2Br)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1681475

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Ce5(C2Br)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1681475.  https://www.osti.gov/servlets/purl/1681475. Pub date:Fri Jan 11 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1681475,

  title        = {Materials Data on Ce5(C2Br)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ce5(C2Br)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine C2- and one Br1- atom. There are a spread of Ce–C bond distances ranging from 2.41–2.84 Å. The Ce–Br bond length is 3.42 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.43–2.69 Å. Both Ce–Br bond lengths are 3.06 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.42–2.68 Å. There are two shorter (3.05 Å) and one longer (3.10 Å) Ce–Br bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.32–2.71 Å. There are two shorter (3.01 Å) and one longer (3.16 Å) Ce–Br bond lengths. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five C2- and three Br1- atoms. There are a spread of Ce–C bond distances ranging from 2.41–2.68 Å. There are two shorter (3.04 Å) and one longer (3.16 Å) Ce–Br bond lengths. There are six inequivalent C2- sites. In the first C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.33 Å. In the second C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.34 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.38 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five Ce3+ and one C2- atom to form distorted CCe5C octahedra that share corners with two equivalent BrCe5 square pyramids and edges with two equivalent CCe5C octahedra. In the sixth C2- site, C2- is bonded in a 6-coordinate geometry to five Ce3+ and one C2- atom. The C–C bond length is 1.37 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted rectangular see-saw-like geometry to four Ce3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce3+ atoms. In the third Br1- site, Br1- is bonded to five Ce3+ atoms to form distorted BrCe5 square pyramids that share corners with two equivalent CCe5C octahedra and edges with two equivalent BrCe5 square pyramids. The corner-sharing octahedral tilt angles are 79°.},

  doi          = {10.17188/1681475},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1681475

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Ce5(SiN3)3 by Materials Project

Dataset The Materials Project

Ce5Si3N9 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to seven N3- atoms to form distorted CeN7 pentagonal bipyramids that share corners with two equivalent SiN4 tetrahedra, edges with two equivalent CeN6 octahedra, and edges with four SiN4 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.41–2.66 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of Ce–N bond distances ranging from 2.32–2.92 Å. In the third Ce3+more »« less
Materials Data on Ce5(In2Pt)2 by Materials Project

Dataset The Materials Project

Ce5(PtIn2)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are ten inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Ce–Pt bond lengths are 2.99 Å. There are a spread of Ce–In bond distances ranging from 3.35–3.41 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four Pt and six In atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Ce–Pt bond lengths. There are four shorter (3.42 Å) and two longer (3.45more »« less
Materials Data on Ce5(FeB3)2 by Materials Project

Dataset The Materials Project

Ce5(FeB3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a linear geometry to two equivalent Fe atoms. Both Ce–Fe bond lengths are 2.79 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent B atoms. All Ce–B bond lengths are 2.72 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent B atoms. All Ce–B bond lengths are 2.70 Å. Fe is bonded in a 7-coordinate geometry to one Cemore »« less
Materials Data on Ce5(MgGe)8 by Materials Project

Dataset The Materials Project

Ce5(MgGe)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ge atoms to form distorted MgGe4 tetrahedra that share corners with six CeGe6 octahedra, corners with six MgGe4 tetrahedra, edges with three CeGe6 octahedra, and edges with three MgGe4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Mg–Ge bond distances ranging from 2.76–2.97 Å. In the second Mg site, Mg is bonded to one Ce and four Ge atoms to form distorted MgCeGe4 tetrahedra that sharemore »« less
Materials Data on Ce5(Sn5Rh2)2 by Materials Project

Dataset The Materials Project

Ce5Rh4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Rh and twelve Sn atoms. All Ce–Rh bond lengths are 3.51 Å. There are eight shorter (3.24 Å) and four longer (3.56 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to four equivalent Rh and eight Sn atoms to form face-sharing CeSn8Rh4 cuboctahedra. All Ce–Rh bond lengths are 3.29 Å. There are two shorter (3.16 Å) and six longer (3.34 Å) Ce–Sn bondmore »« less

Similar Records