Materials Data on Sc2PbSe4 by Materials Project
Sc2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.69–2.78 Å. In the second Sc3+ site, Sc3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Sc–Se bond distances ranging from 2.70–2.81 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sc3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sc3+ and two equivalent Pb2+ 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:
- 1266745
- Report Number(s):
- mp-542826
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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