Materials Data on Lu(Mo3Se4)2 by Materials Project

doi:10.17188/1753119

Title: Materials Data on Lu(Mo3Se4)2 by Materials Project

Dataset
Other Related Research

Abstract

Lu(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.76 Å) and six longer (3.09 Å) Lu–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Lu3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Lu3+ and four equivalent Mo+2.17+ atoms.

Authors:: The Materials Project

Publication Date:: Sun May 03 00:00:00 EDT 2020

Other Number(s):: mp-1104068

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; Lu(Mo3Se4)2; Lu-Mo-Se

OSTI Identifier:: 1753119

DOI:: https://doi.org/10.17188/1753119

Citation Formats


                    The Materials Project. Materials Data on Lu(Mo3Se4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1753119.

Copy to clipboard


                    The Materials Project. Materials Data on Lu(Mo3Se4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1753119

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Lu(Mo3Se4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1753119.  https://www.osti.gov/servlets/purl/1753119. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1753119,

  title        = {Materials Data on Lu(Mo3Se4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Lu(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.76 Å) and six longer (3.09 Å) Lu–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Lu3+ and three equivalent Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Lu3+ and four equivalent Mo+2.17+ atoms.},

  doi          = {10.17188/1753119},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sun May 03 00:00:00 EDT 2020},

  month        = {Sun May 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1753119

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on In(Mo3Se4)2 by Materials Project

Dataset The Materials Project

In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.96 Å) and six longer (3.29 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2-more »« less
Materials Data on La(Mo3Se4)2 (SG:148) 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 Mg(Mo3Se4)2 by Materials Project

Dataset The Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.37 Å. There are twelve inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharingmore »« less
Materials Data on Mg(Mo3Se4)2 by Materials Project

Dataset The Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with fourteen MoSe5 square pyramids and edges with two MoSe5 square pyramids. There are a spread of Mg–Se bond distances ranging from 2.59–2.87 Å. There are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three equivalent MgSe5 trigonal bipyramids, and edges with five MoSe5 square pyramids. There are amore »« less
Materials Data on Ce(Mo3Se4)2 by Materials Project

Dataset The Materials Project

Ce(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ce3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.87 Å) and six longer (3.13 Å) Ce–Se bond lengths. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.76 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Mo+2.17+ atoms. In the second Se2- site, Se2-more »« less

Similar Records