Materials Data on CaHg(IO2)4 by Materials Project

doi:10.17188/1719386

Title: Materials Data on CaHg(IO2)4 by Materials Project

Dataset
Other Related Research

Abstract

Ca(O2I)4Hg crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of eight mercury molecules and one Ca(O2I)4 framework. In the Ca(O2I)4 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.51 Å) and four longer (2.69 Å) Ca–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two I atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bentmore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-1182509

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; CaHg(IO2)4; Ca-Hg-I-O

OSTI Identifier:: 1719386

DOI:: https://doi.org/10.17188/1719386

Citation Formats


                    The Materials Project. Materials Data on CaHg(IO2)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1719386.

Copy to clipboard


                    The Materials Project. Materials Data on CaHg(IO2)4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1719386

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on CaHg(IO2)4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1719386.  https://www.osti.gov/servlets/purl/1719386. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1719386,

  title        = {Materials Data on CaHg(IO2)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ca(O2I)4Hg crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional and consists of eight mercury molecules and one Ca(O2I)4 framework. In the Ca(O2I)4 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.44 Å) and four longer (2.53 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.51 Å) and four longer (2.69 Å) Ca–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca and two I atoms. There are one shorter (1.89 Å) and one longer (2.52 Å) O–I bond lengths. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.89 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.84 Å. There are three inequivalent I sites. In the first I site, I is bonded in a water-like geometry to two equivalent O atoms. In the second I site, I is bonded in a water-like geometry to two equivalent O atoms. In the third I site, I is bonded in a distorted water-like geometry to three O atoms.},

  doi          = {10.17188/1719386},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1719386

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on CsCu3As8H24C8(IO2)4 by Materials Project

Dataset The Materials Project

CsCu3C8As8H24(O2I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to one As3-, two H1+, four O2-, and four I1- atoms. The Cs–As bond length is 4.23 Å. There are one shorter (3.28 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.30–3.67 Å. There are a spread of Cs–I bond distances ranging from 3.87–4.18 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two As3- and two I1- atoms to form CuAs2I2 tetrahedramore »« less
Materials Data on SrAg2(IO2)4 by Materials Project

Dataset The Materials Project

SrAg2(O2I)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.38 Å. O2- is bonded to one Sr2+, one Ag3+, and two equivalent I2+ atoms to form a mixture of distorted edge and corner-sharing OSrAgI2 tetrahedra. There are one shorter (2.01 Å) and one longer (2.40 Å) O–I bond lengths. I2+ is bonded in a square co-planar geometry to fourmore » equivalent O2- atoms.« less
Materials Data on SrCd(IO2)4 by Materials Project

Dataset The Materials Project

SrCd(O2I)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.93 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O and two equivalent I atoms. Both Cd–O bond lengths are 2.28 Å. There are one shorter (2.74 Å) and one longer (2.80 Å) Cd–I bond lengths. In the second Cd site, Cd is bonded in a 4-coordinate geometry to two equivalent O andmore »« less
Materials Data on SrAg2(IO2)4 by Materials Project

Dataset The Materials Project

SrAg2(O2I)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.59 Å. Ag3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.38 Å. O2- is bonded to one Sr2+, one Ag3+, and two equivalent I2+ atoms to form a mixture of distorted edge and corner-sharing OSrAgI2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.44 Å) O–I bond lengths. I2+ is bonded in a square co-planar geometry tomore » four equivalent O2- atoms.« less
Materials Data on SrHg(IO2)4 by Materials Project

Dataset The Materials Project

SrHg(O2I)4 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SrHg(O2I)4 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a 7-coordinate geometry to six O and one I atom. There are a spread of Sr–O bond distances ranging from 2.30–3.27 Å. The Sr–I bond length is 3.37 Å. Hg is bonded in a single-bond geometry to one I atom. The Hg–I bond length is 3.17 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Sr andmore »« less

Similar Records