U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sr3Gd2(BO3)4 by Materials Project
Abstract
Sr3Gd2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.07 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.69 Å. There are four inequivalent B3+ sites. In the first 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 1.37–1.40 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1211958
- 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; Sr3Gd2(BO3)4; B-Gd-O-Sr
- OSTI Identifier:
- 1654886
- DOI:
- https://doi.org/10.17188/1654886
Citation Formats
The Materials Project. Materials Data on Sr3Gd2(BO3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1654886.
The Materials Project. Materials Data on Sr3Gd2(BO3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1654886
The Materials Project. 2019.
"Materials Data on Sr3Gd2(BO3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1654886. https://www.osti.gov/servlets/purl/1654886. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654886,
title = {Materials Data on Sr3Gd2(BO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3Gd2(BO3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.07 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.55 Å. In the second Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Gd–O bond distances ranging from 2.27–2.69 Å. There are four inequivalent B3+ sites. In the first 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 1.37–1.40 Å. In the second 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 1.38–1.41 Å. In the third 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 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded to three Sr2+ and one B3+ atom to form distorted corner-sharing OSr3B tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+, one Gd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Gd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, two Gd3+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Gd3+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Gd3+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two Gd3+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Gd3+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+, one Gd3+, and one B3+ atom.},
doi = {10.17188/1654886},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}