U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2GdB2ClO6 by Materials Project
Abstract
Ba2Gd(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Both Ba–Cl bond lengths are 3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.40 Å. Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2-more »
- Publication Date:
- Other Number(s):
- mp-866304
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; B-Ba-Cl-Gd-O; Ba2GdB2ClO6; crystal structure
- OSTI Identifier:
- 1311548
- DOI:
- https://doi.org/10.17188/1311548
Citation Formats
Materials Data on Ba2GdB2ClO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1311548.
Materials Data on Ba2GdB2ClO6 by Materials Project. United States. doi:https://doi.org/10.17188/1311548
2020.
"Materials Data on Ba2GdB2ClO6 by Materials Project". United States. doi:https://doi.org/10.17188/1311548. https://www.osti.gov/servlets/purl/1311548. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1311548,
title = {Materials Data on Ba2GdB2ClO6 by Materials Project},
abstractNote = {Ba2Gd(BO3)2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.01 Å. Both Ba–Cl bond lengths are 3.60 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five O2- and four equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.40 Å. Gd3+ is bonded to seven O2- atoms to form distorted edge-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Ba2+ and one B3+ atom. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.},
doi = {10.17188/1311548},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}