Materials Data on Pm2MgSe4 by Materials Project
MgPm2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four PmSe6 octahedra, edges with four PmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–Se bond distances ranging from 2.67–2.78 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six Se2- atoms to form PmSe6 octahedra that share corners with three equivalent PmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six PmSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Pm–Se bond distances ranging from 2.89–3.02 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form PmSe6 octahedra that share corners with three equivalent PmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four PmSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Pm–Se bond distances ranging from 2.83–3.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Pm3+ atoms to form a mixture of edge and corner-sharing SePm2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Pm3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Pm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Pm3+ atoms to form SePm3Mg2 square pyramids that share corners with two equivalent SePm2Mg3 square pyramids and edges with five SePm3Mg2 square pyramids.
- 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:
- 1711601
- Report Number(s):
- mp-1232215
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Pm2MgSe4 by Materials Project
Materials Data on Pm2MgSe4 by Materials Project