Materials Data on ThCr(IO5)2 by Materials Project

doi:10.17188/1284408

Title: Materials Data on ThCr(IO5)2 by Materials Project

Dataset
Other Related Research

Abstract

ThCr(O5I)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.72 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Th4+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-686949

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; ThCr(IO5)2; Cr-I-O-Th

OSTI Identifier:: 1284408

DOI:: https://doi.org/10.17188/1284408

Citation Formats


                    The Materials Project. Materials Data on ThCr(IO5)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1284408.

Copy to clipboard


                    The Materials Project. Materials Data on ThCr(IO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1284408

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on ThCr(IO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1284408.  https://www.osti.gov/servlets/purl/1284408. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1284408,

  title        = {Materials Data on ThCr(IO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ThCr(O5I)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.72 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Th4+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Th4+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.82 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.60 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Th4+ and one I5+ atom. The O–I bond length is 1.83 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 3-coordinate geometry to four O2- atoms.},

  doi          = {10.17188/1284408},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1284408

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgH8(IO5)2 by Materials Project

Dataset The Materials Project

MgH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.04 Å) and four longer (2.13 Å) Mg–O bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length ismore »« less
Materials Data on CoH8(IO5)2 by Materials Project

Dataset The Materials Project

CoH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CoH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.02–2.19 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å.more »« less
Materials Data on BeH8(IO5)2 by Materials Project

Dataset The Materials Project

BeH8(O5I)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of two BeH8(O5I)2 sheets oriented in the (0, 0, 1) direction. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometrymore »« less
Materials Data on NiH8(IO5)2 by Materials Project

Dataset The Materials Project

NiH8(O5I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NiH8(O5I)2 sheet oriented in the (1, 0, 0) direction. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å)more »« less
Materials Data on CoH8(IO5)2 (SG:14) 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