Materials Data on Gd2Br3N by Materials Project
Gd2NBr3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.24 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.84–3.33 Å. In the second Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.25 Å) and one longer (2.30 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.95–3.17 Å. In the third Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to two N3- and four Br1- atoms. There are one shorter (2.26 Å) and one longer (2.29 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.86–3.20 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Br1- atoms. There are one shorter (2.24 Å) and one longer (2.27 Å) Gd–N bond lengths. There are a spread of Gd–Br bond distances ranging from 2.98–3.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. In the second N3- site, N3- is bonded to four Gd3+ atoms to form edge-sharing NGd4 tetrahedra. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Gd3+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two Gd3+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262537
- Report Number(s):
- mp-505435
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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