Materials Data on I2(OF2)3 by Materials Project
Abstract
I2(OF2)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two I2(OF2)3 clusters. there are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.32 Å) O–I bond lengths. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.28 Å) O–I bond lengths. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. There are two inequivalent I sites. In the first I site, I is bonded to three O and two F atoms to form distorted corner-sharing IO3F2 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.90 Å) and one longer (1.91 Å) I–F bond length. In the second I site, I is bonded to two O and four F atoms to form corner-sharing IO2F4 octahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) I–Fmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-29291
- 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; I2(OF2)3; F-I-O
- OSTI Identifier:
- 1203658
- DOI:
- https://doi.org/10.17188/1203658
Citation Formats
The Materials Project. Materials Data on I2(OF2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1203658.
The Materials Project. Materials Data on I2(OF2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1203658
The Materials Project. 2020.
"Materials Data on I2(OF2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1203658. https://www.osti.gov/servlets/purl/1203658. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203658,
title = {Materials Data on I2(OF2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {I2(OF2)3 is alpha Niobium phosphide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two I2(OF2)3 clusters. there are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.82 Å) and one longer (2.32 Å) O–I bond lengths. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two I atoms. There are one shorter (1.83 Å) and one longer (2.28 Å) O–I bond lengths. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.76 Å. There are two inequivalent I sites. In the first I site, I is bonded to three O and two F atoms to form distorted corner-sharing IO3F2 square pyramids. The corner-sharing octahedral tilt angles are 47°. There is one shorter (1.90 Å) and one longer (1.91 Å) I–F bond length. In the second I site, I is bonded to two O and four F atoms to form corner-sharing IO2F4 octahedra. There is one shorter (1.87 Å) and three longer (1.88 Å) I–F bond length. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom. In the third F site, F is bonded in a single-bond geometry to one I atom. In the fourth F site, F is bonded in a single-bond geometry to one I atom. In the fifth F site, F is bonded in a single-bond geometry to one I atom. In the sixth F site, F is bonded in a single-bond geometry to one I atom.},
doi = {10.17188/1203658},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}