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Title: Materials Data on K2Co(B2O5)6 by Materials Project

Abstract

K2Co(B2O5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–2.49 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of B–O bond distances ranging from 1.42–1.63 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of B–O bond distances ranging from 1.43–1.57more » Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one B, and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Co, and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one K and one O atom.« less

Publication Date:
Other Number(s):
mp-1181383
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; K2Co(B2O5)6; B-Co-K-O
OSTI Identifier:
1751266
DOI:
https://doi.org/10.17188/1751266

Citation Formats

The Materials Project. Materials Data on K2Co(B2O5)6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1751266.
The Materials Project. Materials Data on K2Co(B2O5)6 by Materials Project. United States. doi:https://doi.org/10.17188/1751266
The Materials Project. 2020. "Materials Data on K2Co(B2O5)6 by Materials Project". United States. doi:https://doi.org/10.17188/1751266. https://www.osti.gov/servlets/purl/1751266. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751266,
title = {Materials Data on K2Co(B2O5)6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Co(B2O5)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.74–2.94 Å. Co is bonded to six O atoms to form distorted CoO6 octahedra that share corners with four BO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–2.49 Å. There are six inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of B–O bond distances ranging from 1.42–1.63 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one CoO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of B–O bond distances ranging from 1.43–1.57 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one B atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one B, and one O atom. The O–O bond length is 1.36 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the twelfth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Co and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Co, and one O atom. In the fifteenth O site, O is bonded in an L-shaped geometry to one K and one O atom.},
doi = {10.17188/1751266},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}