Materials Data on Ti3(TeSe)2 by Materials Project

doi:10.17188/1656273

Title: Materials Data on Ti3(TeSe)2 by Materials Project

Dataset
Other Related Research

Abstract

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 second Ti+2.67+ site, Ti+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form TiTe4Se2 octahedra that share corners with twelve equivalent TiTe3Se3 octahedra, edges with two equivalent TiTe4Se2 octahedra, and faces with two equivalent TiTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. All Ti–Te bond lengths are 2.80 Å. Both Ti–Se bond lengths are 2.58 Å. Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. Se2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-1217118

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; Ti3(TeSe)2; Se-Te-Ti

OSTI Identifier:: 1656273

DOI:: https://doi.org/10.17188/1656273

Citation Formats


                    The Materials Project. Materials Data on Ti3(TeSe)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1656273.

Copy to clipboard


                    The Materials Project. Materials Data on Ti3(TeSe)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1656273

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ti3(TeSe)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1656273.  https://www.osti.gov/servlets/purl/1656273. Pub date:Thu Jul 23 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1656273,

  title        = {Materials Data on Ti3(TeSe)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {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 second Ti+2.67+ site, Ti+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form TiTe4Se2 octahedra that share corners with twelve equivalent TiTe3Se3 octahedra, edges with two equivalent TiTe4Se2 octahedra, and faces with two equivalent TiTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. All Ti–Te bond lengths are 2.80 Å. Both Ti–Se bond lengths are 2.58 Å. Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. Se2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.},

  doi          = {10.17188/1656273},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1656273

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 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
Materials Data on InGaAg2(TeSe)2 by Materials Project

Dataset The Materials Project

Ag2InGa(TeSe)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.76 Å. Both Ag–Se bond lengths are 2.76 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedramore »« less

Similar Records