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Title: Materials Data on Cd3(BO2)7 by Materials Project

Abstract

Cd3(BO2)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cd is bonded to five O atoms to form CdO5 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.31 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the second Omore » site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1198909
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; Cd3(BO2)7; B-Cd-O
OSTI Identifier:
1691211
DOI:
https://doi.org/10.17188/1691211

Citation Formats

The Materials Project. Materials Data on Cd3(BO2)7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1691211.
The Materials Project. Materials Data on Cd3(BO2)7 by Materials Project. United States. doi:https://doi.org/10.17188/1691211
The Materials Project. 2020. "Materials Data on Cd3(BO2)7 by Materials Project". United States. doi:https://doi.org/10.17188/1691211. https://www.osti.gov/servlets/purl/1691211. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1691211,
title = {Materials Data on Cd3(BO2)7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cd3(BO2)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Cd is bonded to five O atoms to form CdO5 trigonal bipyramids that share corners with seven BO4 tetrahedra and corners with two equivalent CdO5 trigonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.31 Å. There are three inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent BO4 tetrahedra and corners with four equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with five BO4 tetrahedra and corners with three equivalent CdO5 trigonal bipyramids. There are a spread of B–O bond distances ranging from 1.45–1.58 Å. In the third B site, B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Cd and two B atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Cd atoms.},
doi = {10.17188/1691211},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}