Materials Data on TiSi4(NCl7)2 by Materials Project

doi:10.17188/1283465

Title: Materials Data on TiSi4(NCl7)2 by Materials Project

Dataset
Other Related Research

Abstract

TiSi4(NCl7)2 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four TiSi4(NCl7)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ti–N bond lengths. There are one shorter (2.19 Å) and one longer (2.20 Å) Ti–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. There are two shorter (2.04 Å) and one longer (2.08 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one N3- and threemore »« less

Authors:: The Materials Project

Publication Date:: Sat May 30 00:00:00 EDT 2020

Other Number(s):: mp-679971

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; TiSi4(NCl7)2; Cl-N-Si-Ti

OSTI Identifier:: 1283465

DOI:: https://doi.org/10.17188/1283465

Citation Formats


                    The Materials Project. Materials Data on TiSi4(NCl7)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1283465.

Copy to clipboard


                    The Materials Project. Materials Data on TiSi4(NCl7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1283465

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on TiSi4(NCl7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1283465.  https://www.osti.gov/servlets/purl/1283465. Pub date:Sat May 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1283465,

  title        = {Materials Data on TiSi4(NCl7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TiSi4(NCl7)2 is beta Np structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four TiSi4(NCl7)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to two N3- and two Cl1- atoms. There are one shorter (2.02 Å) and one longer (2.03 Å) Ti–N bond lengths. There are one shorter (2.19 Å) and one longer (2.20 Å) Ti–Cl bond lengths. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. All Si–Cl bond lengths are 2.05 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. There are two shorter (2.04 Å) and one longer (2.08 Å) Si–Cl bond lengths. In the third Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.73 Å. There are one shorter (2.04 Å) and two longer (2.05 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.72 Å. There are two shorter (2.04 Å) and one longer (2.07 Å) Si–Cl bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two Si4+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.},

  doi          = {10.17188/1283465},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 30 00:00:00 EDT 2020},

  month        = {Sat May 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1283465

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on SrCo2(PO4)2 (SG:2) 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 Na2Co(Si2O5)2 (SG:2) 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 SrNi2(PO4)2 (SG:2) 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 FeH44C12(N5O8)2 (SG:2) 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 Li2Mn3(P2O7)2 (SG:2) 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

Similar Records