Materials Data on Be3P2 by Materials Project
Be3P2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. There are a spread of Be–P bond distances ranging from 2.15–2.36 Å. In the second Be2+ site, Be2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. There are a spread of Be–P bond distances ranging from 2.17–2.35 Å. In the third Be2+ site, Be2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing BeP4 tetrahedra. There are a spread of Be–P bond distances ranging from 2.06–2.26 Å. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded to four equivalent Be2+ atoms to form corner-sharing PBe4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. In the second P3- site, P3- is bonded in a body-centered cubic geometry to eight Be2+ atoms. In the third P3- site, P3- is bonded to six Be2+ atoms to form distorted PBe6 octahedra that share corners with four PBe6 octahedra, corners with two equivalent PBe4 tetrahedra, and edges with four PBe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the fourth P3- site, P3- is bonded to six Be2+ atoms to form distorted PBe6 octahedra that share corners with four PBe6 octahedra, corners with two equivalent PBe4 tetrahedra, and edges with four PBe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. In the fifth P3- site, P3- is bonded to six Be2+ atoms to form distorted PBe6 octahedra that share corners with four PBe6 octahedra, corners with two equivalent PBe4 tetrahedra, and edges with four PBe6 octahedra. The corner-sharing octahedra tilt angles range from 64–65°.
- 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:
- 1204116
- Report Number(s):
- mp-29629
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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