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

Abstract

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 and two equivalent I atoms. Both Cd–O bond lengths are 2.29 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–I bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted water-like geometry to one Cdmore » and two I atoms. There are one shorter (1.93 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sr and two I atoms. There are one shorter (1.90 Å) and one longer (2.53 Å) O–I bond lengths. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cd and two I atoms. There are one shorter (1.95 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two I atoms. There are one shorter (1.87 Å) and one longer (2.66 Å) O–I bond lengths. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. There are six inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the fifth I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to four O atoms.« less

Publication Date:
Other Number(s):
mp-1179497
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; SrCd(IO2)4; Cd-I-O-Sr
OSTI Identifier:
1751129
DOI:
https://doi.org/10.17188/1751129

Citation Formats

The Materials Project. Materials Data on SrCd(IO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751129.
The Materials Project. Materials Data on SrCd(IO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1751129
The Materials Project. 2020. "Materials Data on SrCd(IO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1751129. https://www.osti.gov/servlets/purl/1751129. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1751129,
title = {Materials Data on SrCd(IO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {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 and two equivalent I atoms. Both Cd–O bond lengths are 2.29 Å. There are one shorter (2.75 Å) and one longer (2.84 Å) Cd–I bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one I atom. The O–I bond length is 1.85 Å. In the second O site, O is bonded in an L-shaped geometry to one Sr and one I atom. The O–I bond length is 1.87 Å. In the third O site, O is bonded in a distorted water-like geometry to one Cd and two I atoms. There are one shorter (1.93 Å) and one longer (2.67 Å) O–I bond lengths. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Sr and two I atoms. There are one shorter (1.90 Å) and one longer (2.53 Å) O–I bond lengths. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cd and two I atoms. There are one shorter (1.95 Å) and one longer (2.51 Å) O–I bond lengths. In the sixth O site, O is bonded in a 2-coordinate geometry to one Sr and two I atoms. There are one shorter (1.87 Å) and one longer (2.66 Å) O–I bond lengths. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.38 Å. In the eighth O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.81 Å. There are six inequivalent I sites. In the first I site, I is bonded in a distorted L-shaped geometry to four O atoms. In the second I site, I is bonded in a 3-coordinate geometry to three O atoms. In the third I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to four O atoms. In the fifth I site, I is bonded in a water-like geometry to two equivalent Cd atoms. In the sixth I site, I is bonded in a 4-coordinate geometry to four O atoms.},
doi = {10.17188/1751129},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}