Materials Data on Gd3NCl6 by Materials Project
Abstract
Gd3NCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one N3- and six Cl1- atoms. The Gd–N bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.98 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Gd–N bond length is 2.26 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.32 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.86–3.27 Å. N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in amore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-651160
- 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; Gd3NCl6; Cl-Gd-N
- OSTI Identifier:
- 1281045
- DOI:
- https://doi.org/10.17188/1281045
Citation Formats
The Materials Project. Materials Data on Gd3NCl6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1281045.
The Materials Project. Materials Data on Gd3NCl6 by Materials Project. United States. doi:https://doi.org/10.17188/1281045
The Materials Project. 2020.
"Materials Data on Gd3NCl6 by Materials Project". United States. doi:https://doi.org/10.17188/1281045. https://www.osti.gov/servlets/purl/1281045. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1281045,
title = {Materials Data on Gd3NCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {Gd3NCl6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 7-coordinate geometry to one N3- and six Cl1- atoms. The Gd–N bond length is 2.25 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.98 Å. In the second Gd3+ site, Gd3+ is bonded in a 1-coordinate geometry to one N3- and seven Cl1- atoms. The Gd–N bond length is 2.26 Å. There are a spread of Gd–Cl bond distances ranging from 2.68–3.32 Å. In the third Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and six Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.33 Å) Gd–N bond lengths. There are a spread of Gd–Cl bond distances ranging from 2.86–3.27 Å. N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Gd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Gd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Gd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Gd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Gd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a square co-planar geometry to four Gd3+ atoms.},
doi = {10.17188/1281045},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}