Materials Data on Ce4Se3N2 by Materials Project
Ce4N2Se3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four equivalent Se2- atoms. Both Ce–N bond lengths are 2.31 Å. There are two shorter (3.02 Å) and two longer (3.07 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Se2- atoms. Both Ce–N bond lengths are 2.30 Å. There are a spread of Ce–Se bond distances ranging from 2.95–3.18 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Ce–N bond lengths. There are a spread of Ce–Se bond distances ranging from 3.13–3.36 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with four equivalent SeCe6 octahedra, an edgeedge with one SeCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ce3+ atoms to form SeCe6 octahedra that share corners with eight equivalent NCe4 tetrahedra, edges with two equivalent NCe4 tetrahedra, and faces with two equivalent SeCe6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1708362
- Report Number(s):
- mp-1202693
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Ce4Se3N2 by Materials Project
Materials Data on Ce3Se3N by Materials Project
Materials Data on Ce6S4BrN3 by Materials Project
Dataset
·
Sun May 03 00:00:00 EDT 2020
·
OSTI ID:1732377
Materials Data on Ce3Se3N by Materials Project
Dataset
·
Thu Jan 10 23:00:00 EST 2019
·
OSTI ID:1676851
Materials Data on Ce6S4BrN3 by Materials Project
Dataset
·
Mon Apr 01 00:00:00 EDT 2019
·
OSTI ID:1283629