Materials Data on Ti6AgS12 by Materials Project

doi:10.17188/1282884

Title: Materials Data on Ti6AgS12 by Materials Project

Dataset
Other Related Research

Abstract

Ti6AgS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with six TiS6 octahedra and a faceface with one AgS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There aremore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-675920

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; Ti6AgS12; Ag-S-Ti

OSTI Identifier:: 1282884

DOI:: https://doi.org/10.17188/1282884

Citation Formats


                    The Materials Project. Materials Data on Ti6AgS12 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282884.

Copy to clipboard


                    The Materials Project. Materials Data on Ti6AgS12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282884

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ti6AgS12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282884.  https://www.osti.gov/servlets/purl/1282884. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1282884,

  title        = {Materials Data on Ti6AgS12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti6AgS12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ti+3.83+ sites. In the first Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. In the second Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with six TiS6 octahedra and a faceface with one AgS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. In the third Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. In the fourth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. In the fifth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with six TiS6 octahedra and a faceface with one AgS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.40–2.48 Å. In the sixth Ti+3.83+ site, Ti+3.83+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent AgS6 octahedra and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–S bond distances ranging from 2.41–2.45 Å. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with twelve TiS6 octahedra and faces with two TiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are one shorter (2.68 Å) and five longer (2.69 Å) Ag–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.83+ and one Ag1+ atom. In the twelfth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.83+ atoms.},

  doi          = {10.17188/1282884},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1282884

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less
Materials Data on Y(CoB)2 by Materials Project

Dataset The Materials Project

YCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Y–B bond lengths are 2.89 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 2.00 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent Co+1.50+ atoms.
Materials Data on Sr2H5Rh by Materials Project

Dataset The Materials Project

Sr2RhH5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr is bonded in a distorted q6 geometry to ten H atoms. There are a spread of Sr–H bond distances ranging from 2.68–2.75 Å. Rh is bonded in a square pyramidal geometry to five H atoms. There is four shorter (1.69 Å) and one longer (1.80 Å) Rh–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Sr and one Rh atom to form a mixture of corner, edge, and face-sharing HSr4Rh square pyramids. In the second Hmore »« less
Materials Data on UTeO5 by Materials Project

Dataset The Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. Inmore »« less
Materials Data on MnIn2O4 by Materials Project

Dataset The Materials Project

MnIn2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent InO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.22 Å. O2- is bonded to one Mn2+ and three equivalent In3+ atoms to form a mixture ofmore »« less

Similar Records