Materials Data on CsAu(IO3)4 by Materials Project

doi:10.17188/1724949

Title: Materials Data on CsAu(IO3)4 by Materials Project

Dataset
Other Related Research

Abstract

CsAu(O3I)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.65 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.65 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 19 00:00:00 EDT 2018

Other Number(s):: mp-1105854

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; CsAu(IO3)4; Au-Cs-I-O

OSTI Identifier:: 1724949

DOI:: https://doi.org/10.17188/1724949

Citation Formats


                    The Materials Project. Materials Data on CsAu(IO3)4 by Materials Project.  United States: N. p., 2018. 
        Web.  doi:10.17188/1724949.

Copy to clipboard


                    The Materials Project. Materials Data on CsAu(IO3)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1724949

Copy to clipboard


                    The Materials Project. 2018.  
"Materials Data on CsAu(IO3)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1724949.  https://www.osti.gov/servlets/purl/1724949. Pub date:Thu Jul 19 00:00:00 EDT 2018

Copy to clipboard


                    
@article{osti_1724949,

  title        = {Materials Data on CsAu(IO3)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {CsAu(O3I)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.65 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.03 Å) Au–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.92 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.65 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Au3+, and one I5+ atom. The O–I bond length is 1.93 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms.},

  doi          = {10.17188/1724949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 19 00:00:00 EDT 2018},

  month        = {Thu Jul 19 00:00:00 EDT 2018}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1724949

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CsAu(IO3)4 by Materials Project

Dataset The Materials Project

CsAu(O3I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.49 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Au–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.42 Å) O–I bond lengths.more »« less
Materials Data on Ce(IO3)4 by Materials Project

Dataset The Materials Project

Ce(IO3)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Ce(IO3)4 ribbons oriented in the (0, 0, 1) direction. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.41 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to onemore »« less
Materials Data on Zr(IO3)4 by Materials Project

Dataset The Materials Project

Zr(O3I)4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one Zr(O3I)4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.24 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and one I5+ atom. The O–I bond length is 1.88 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry tomore »« less
Materials Data on Mn(IO3)2 (SG:4) 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 LiIn(IO3)4 by Materials Project

Dataset The Materials Project

LiIn(IO3)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one LiIn(IO3)4 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.31 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent LiO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- ismore »« less

Similar Records