Materials Data on Hf(Ti2Se5)2 by Materials Project

doi:10.17188/1746874

Title: Materials Data on Hf(Ti2Se5)2 by Materials Project

Dataset
Other Related Research

Abstract

HfSe2(TiSe2)4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one HfSe2 sheet oriented in the (0, 0, 1) direction and four TiSe2 sheets oriented in the (0, 0, 1) direction. In the HfSe2 sheet, Hf4+ is bonded to six equivalent Se2- atoms to form edge-sharing HfSe6 octahedra. All Hf–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se2- atoms to form edge-sharing TiSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-05-03

Other Number(s):: mp-1224524

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; Hf(Ti2Se5)2; Hf-Se-Ti

OSTI Identifier:: 1746874

DOI:: https://doi.org/10.17188/1746874

Citation Formats


                    The Materials Project. Materials Data on Hf(Ti2Se5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746874.

Copy to clipboard


                    The Materials Project. Materials Data on Hf(Ti2Se5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746874

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Hf(Ti2Se5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746874.  https://www.osti.gov/servlets/purl/1746874. Pub date:Sun May 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1746874,

  title        = {Materials Data on Hf(Ti2Se5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HfSe2(TiSe2)4 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one HfSe2 sheet oriented in the (0, 0, 1) direction and four TiSe2 sheets oriented in the (0, 0, 1) direction. In the HfSe2 sheet, Hf4+ is bonded to six equivalent Se2- atoms to form edge-sharing HfSe6 octahedra. All Hf–Se bond lengths are 2.65 Å. Se2- is bonded in a distorted T-shaped geometry to three equivalent Hf4+ atoms. In each TiSe2 sheet, Ti4+ is bonded to six Se2- atoms to form edge-sharing TiSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.56–2.61 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Ti4+ atoms.},

  doi          = {10.17188/1746874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1746874

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Hf(Te4Cl3)2 by Materials Project

Dataset The Materials Project

Hf(Te2Cl3)2Hf(TeCl3)2(Te)10 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten tellurium molecules, one Hf(Te2Cl3)2 cluster, and one Hf(TeCl3)2 cluster. In the Hf(Te2Cl3)2 cluster, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Hf–Cl bond distances ranging from 2.45–2.49 Å. There are two inequivalent Te+0.25+ sites. In the first Te+0.25+ site, Te+0.25+ is bonded in a 1-coordinate geometry to one Cl1- atom. The Te–Cl bond length is 3.31 Å. In the second Te+0.25+ site, Te+0.25+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Clmore »« less
Materials Data on Hf(Se2Cl3)2 by Materials Project

Dataset The Materials Project

Hf(SeCl3)2(Se)2 crystallizes in the tetragonal P4_2/ncm space group. The structure is one-dimensional and consists of eight selen molecules and two Hf(SeCl3)2 ribbons oriented in the (-1, 1, 0) direction. In each Hf(SeCl3)2 ribbon, Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.42 Å) and four longer (2.49 Å) Hf–Cl bond lengths. Se+0.50+ is bonded in a bent 120 degrees geometry to two equivalent Cl1- atoms. Both Se–Cl bond lengths are 2.98 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+more »« less
Materials Data on Hf(Te2Cl3)2 by Materials Project

Dataset The Materials Project

Hf(Te2Cl3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Hf(Te2Cl3)2 cluster. Hf4+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.43 Å) and four longer (2.49 Å) Hf–Cl bond lengths. There are two inequivalent Te+0.50+ sites. In the first Te+0.50+ site, Te+0.50+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.22 Å. In the second Te+0.50+ site, Te+0.50+ is bonded in a distorted single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.11 Å. There are three inequivalentmore »« less
Materials Data on Hf(CuP)2 by Materials Project

Dataset The Materials Project

Hf(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hf4+ is bonded to six equivalent P3- atoms to form HfP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent HfP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Hf–P bond lengths are 2.66 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent HfP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent HfP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–55°. Theremore »« less
Materials Data on Hf(PS3)2 by Materials Project

Dataset The Materials Project

Hf(PS3)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Hf4+ is bonded in an octahedral geometry to six S2- atoms. There are two shorter (2.54 Å) and four longer (2.57 Å) Hf–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hf4+ and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to onemore »« less

Similar Records