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Title: Materials Data on Cs2Cd3(B4O7)4 by Materials Project

Abstract

Cs2Cd3(B4O7)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.40 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one BO4 tetrahedra. Themore » corner-sharing octahedra tilt angles range from 55–67°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms.« less

Publication Date:
Other Number(s):
mp-1201213
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; Cs2Cd3(B4O7)4; B-Cd-Cs-O
OSTI Identifier:
1664075
DOI:
https://doi.org/10.17188/1664075

Citation Formats

The Materials Project. Materials Data on Cs2Cd3(B4O7)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664075.
The Materials Project. Materials Data on Cs2Cd3(B4O7)4 by Materials Project. United States. doi:https://doi.org/10.17188/1664075
The Materials Project. 2020. "Materials Data on Cs2Cd3(B4O7)4 by Materials Project". United States. doi:https://doi.org/10.17188/1664075. https://www.osti.gov/servlets/purl/1664075. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1664075,
title = {Materials Data on Cs2Cd3(B4O7)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Cd3(B4O7)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with eight BO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.40 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with three CdO6 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms.},
doi = {10.17188/1664075},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}