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Title: Materials Data on Ni(IO3)2 by Materials Project

Abstract

Ni(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Ni(IO3)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.89–2.73 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86more » Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to six O2- atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedra tilt angles range from 44–70°.« less

Authors:
Publication Date:
Other Number(s):
mp-779904
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; Ni(IO3)2; I-Ni-O
OSTI Identifier:
1306598
DOI:
https://doi.org/10.17188/1306598

Citation Formats

The Materials Project. Materials Data on Ni(IO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306598.
The Materials Project. Materials Data on Ni(IO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1306598
The Materials Project. 2020. "Materials Data on Ni(IO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1306598. https://www.osti.gov/servlets/purl/1306598. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1306598,
title = {Materials Data on Ni(IO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni(IO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two Ni(IO3)2 sheets oriented in the (0, 0, 1) direction. Ni2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.06–2.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ni2+ and three I5+ atoms. There are a spread of O–I bond distances ranging from 1.89–2.73 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+ and two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.86 Å. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one I5+ atom. The O–I bond length is 1.88 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded to six O2- atoms to form distorted corner-sharing IO6 octahedra. The corner-sharing octahedra tilt angles range from 44–70°.},
doi = {10.17188/1306598},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}