Materials Data on Ag7(SI)2 by Materials Project

doi:10.17188/1282905

Title: Materials Data on Ag7(SI)2 by Materials Project

Dataset
Other Related Research

Abstract

Ag7(SI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Ag and three equivalent I atoms to form distorted AgAg3I3 octahedra that share corners with three equivalent IAg4 trigonal pyramids and edges with six equivalent AgAg3I3 octahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.06 Å. There are a spread of Ag–I bond distances ranging from 2.95–3.17 Å. In the second Ag site, Ag is bonded in a distorted linear geometry to one S and one I atom. The Ag–S bond length is 2.41 Å. The Ag–I bond length is 2.68 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to one S and three equivalent I atoms. The Ag–S bond length is 2.53 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.10 Å. In the fourth Ag site, Ag is bonded in a distorted single-bond geometry to three equivalent Ag and one I atom. The Ag–I bond length is 2.81 Å. In the fifth Ag site, Ag is bonded in a linear geometry to two S atoms. There are onemore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-675987

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; Ag7(SI)2; Ag-I-S

OSTI Identifier:: 1282905

DOI:: https://doi.org/10.17188/1282905

Citation Formats


                    The Materials Project. Materials Data on Ag7(SI)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282905.

Copy to clipboard


                    The Materials Project. Materials Data on Ag7(SI)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1282905

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Ag7(SI)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1282905.  https://www.osti.gov/servlets/purl/1282905. Pub date:Wed Jul 22 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1282905,

  title        = {Materials Data on Ag7(SI)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ag7(SI)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Ag and three equivalent I atoms to form distorted AgAg3I3 octahedra that share corners with three equivalent IAg4 trigonal pyramids and edges with six equivalent AgAg3I3 octahedra. There are a spread of Ag–Ag bond distances ranging from 2.88–3.06 Å. There are a spread of Ag–I bond distances ranging from 2.95–3.17 Å. In the second Ag site, Ag is bonded in a distorted linear geometry to one S and one I atom. The Ag–S bond length is 2.41 Å. The Ag–I bond length is 2.68 Å. In the third Ag site, Ag is bonded in a 4-coordinate geometry to one S and three equivalent I atoms. The Ag–S bond length is 2.53 Å. There are a spread of Ag–I bond distances ranging from 2.82–3.10 Å. In the fourth Ag site, Ag is bonded in a distorted single-bond geometry to three equivalent Ag and one I atom. The Ag–I bond length is 2.81 Å. In the fifth Ag site, Ag is bonded in a linear geometry to two S atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) Ag–S bond lengths. In the sixth Ag site, Ag is bonded in a bent 150 degrees geometry to two equivalent S atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Ag–S bond lengths. In the seventh Ag site, Ag is bonded in a 3-coordinate geometry to three equivalent S atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.67 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted see-saw-like geometry to four Ag atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to five Ag atoms. There are two inequivalent I sites. In the first I site, I is bonded to four Ag atoms to form distorted IAg4 trigonal pyramids that share corners with three equivalent AgAg3I3 octahedra and corners with six equivalent IAg4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–63°. In the second I site, I is bonded in a rectangular see-saw-like geometry to four Ag atoms.},

  doi          = {10.17188/1282905},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1282905

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Si(CN2)2 by Materials Project

Dataset The Materials Project

SiC2N4 crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Si–N bond lengths are 1.69 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.21 Å. N3- is bonded in a linear geometry to one Si4+ and one C4+ atom.
Materials Data on Hg3(SI)2 by Materials Project

Dataset The Materials Project

Hg3S2I2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Hg–S bond lengths are 2.48 Å. Both Hg–I bond lengths are 3.18 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent S2- and four I1- atoms. Both Hg–S bond lengths are 2.45 Å. There are a spread of Hg–I bond distances ranging from 3.19–3.78 Å. In the third Hg2+ site, Hg2+ is bondedmore »« less
Materials Data on Si(NiO2)2 by Materials Project

Dataset The Materials Project

Ni2SiO4 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with eight NiO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ni–O bond distances ranging from 2.06–2.19 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedramore »« less
Materials Data on Si(PbSe2)2 by Materials Project

Dataset The Materials Project

SiPb2Se4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.67 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.74 Å. Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.30 Å) and one longer (2.31 Å) Si–Se bond lengths. Theremore »« less
Materials Data on Si(NiO2)2 by Materials Project

Dataset The Materials Project

Ni2SiO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.08 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Si–O bond lengths are 1.67 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Ni2+ and one Si4+ atom.

Similar Records