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Title: Materials Data on Co3B7IO13 by Materials Project

Abstract

Co3B7O13I crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to four O2- and one I1- atom. There are a spread of Co–O bond distances ranging from 1.93–2.34 Å. The Co–I bond length is 2.75 Å. In the third Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.44 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.65 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bondmore » distances ranging from 1.42–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.66 Å. In the fifth B3+ site, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- and one I1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) B–O bond length. The B–I bond length is 2.18 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.54 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. I1- is bonded in a 1-coordinate geometry to one Co2+ and one B3+ atom.« less

Publication Date:
Other Number(s):
mp-1182301
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; Co3B7IO13; B-Co-I-O
OSTI Identifier:
1707040
DOI:
https://doi.org/10.17188/1707040

Citation Formats

The Materials Project. Materials Data on Co3B7IO13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707040.
The Materials Project. Materials Data on Co3B7IO13 by Materials Project. United States. doi:https://doi.org/10.17188/1707040
The Materials Project. 2020. "Materials Data on Co3B7IO13 by Materials Project". United States. doi:https://doi.org/10.17188/1707040. https://www.osti.gov/servlets/purl/1707040. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1707040,
title = {Materials Data on Co3B7IO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Co3B7O13I crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the second Co2+ site, Co2+ is bonded in a 3-coordinate geometry to four O2- and one I1- atom. There are a spread of Co–O bond distances ranging from 1.93–2.34 Å. The Co–I bond length is 2.75 Å. In the third Co2+ site, Co2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.44 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.57 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.65 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.66 Å. In the fifth B3+ site, B3+ is bonded in a distorted bent 120 degrees geometry to two O2- and one I1- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) B–O bond length. The B–I bond length is 2.18 Å. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.39–1.54 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.49–1.62 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Co2+ and one B3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Co2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Co2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. I1- is bonded in a 1-coordinate geometry to one Co2+ and one B3+ atom.},
doi = {10.17188/1707040},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}