Materials Data on NbCu3(TeSe)2 by Materials Project

doi:10.17188/1705784

Title: Materials Data on NbCu3(TeSe)2 by Materials Project

Dataset
Other Related Research

Abstract

NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form NbTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both Nb–Te bond lengths are 2.67 Å. Both Nb–Se bond lengths are 2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.63 Å. Both Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.61 Å. Both Cu–Se bond lengths are 2.48 Å. Te2- is bonded in a 4-coordinate geometry to one Nb5+ and three Cu1+ atoms. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNbCu3 tetrahedra.

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1220411

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; NbCu3(TeSe)2; Cu-Nb-Se-Te

OSTI Identifier:: 1705784

DOI:: https://doi.org/10.17188/1705784

Citation Formats


                    The Materials Project. Materials Data on NbCu3(TeSe)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1705784.

Copy to clipboard


                    The Materials Project. Materials Data on NbCu3(TeSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1705784

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on NbCu3(TeSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1705784.  https://www.osti.gov/servlets/purl/1705784. Pub date:Sat Jan 12 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1705784,

  title        = {Materials Data on NbCu3(TeSe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NbCu3(TeSe)2 is Sulvanite-derived structured and crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form NbTe2Se2 tetrahedra that share edges with six CuTe2Se2 tetrahedra. Both Nb–Te bond lengths are 2.67 Å. Both Nb–Se bond lengths are 2.47 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.63 Å. Both Cu–Se bond lengths are 2.47 Å. In the second Cu1+ site, Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with eight equivalent CuTe2Se2 tetrahedra and edges with two equivalent NbTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.61 Å. Both Cu–Se bond lengths are 2.48 Å. Te2- is bonded in a 4-coordinate geometry to one Nb5+ and three Cu1+ atoms. Se2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SeNbCu3 tetrahedra.},

  doi          = {10.17188/1705784},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1705784

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on TeSeS(NCl)2 by Materials Project

Dataset The Materials Project

TeSeS(NCl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four TeSeS(NCl)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Te4+ and one S2- atom. The N–Te bond length is 2.04 Å. The N–S bond length is 1.56 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.82 Å. The N–S bond length is 1.56more »« less
Materials Data on Ba2Ge(TeSe)2 by Materials Project

Dataset The Materials Project

Ba2Ge(TeSe)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.59–3.83 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) Ba–Se bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four Te2- and four equivalent Se2- atoms. There are a spread of Ba–Te bond distances ranging from 3.58–3.83 Å. There are two shortermore »« less
Materials Data on K4Sn(TeSe)2 by Materials Project

Dataset The Materials Project

K4Sn(TeSe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to four Te2- and two equivalent Se2- atoms to form KTe4Se2 octahedra that share corners with two equivalent SnTe2Se2 tetrahedra, edges with two equivalent KTe4Se2 octahedra, and edges with two equivalent SnTe2Se2 tetrahedra. There are two shorter (3.75 Å) and two longer (3.85 Å) K–Te bond lengths. Both K–Se bond lengths are 3.36 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to four Te2- and two equivalent Se2- atoms.more »« less
Materials Data on Ti3(TeSe)2 by Materials Project

Dataset The Materials Project

Ti3(TeSe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form distorted TiTe3Se3 octahedra that share corners with six equivalent TiTe4Se2 octahedra, edges with six equivalent TiTe3Se3 octahedra, and a faceface with one TiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are two shorter (2.87 Å) and one longer (3.01 Å) Ti–Te bond lengths. There are one shorter (2.53 Å) and two longer (2.57 Å) Ti–Se bond lengths. In the secondmore »« less
Materials Data on TeSe(NO5)2 by Materials Project

Dataset The Materials Project

N2TeO6SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four SeO4 clusters, and four TeO6 clusters. In each SeO4 cluster, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in amore »« less

Similar Records