Materials Data on Sr5Pb4 by Materials Project
Sr5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Sr–Pb bond distances ranging from 3.39–3.62 Å. In the second Sr site, Sr is bonded to seven Pb atoms to form distorted SrPb7 pentagonal bipyramids that share corners with four equivalent SrPb6 octahedra, corners with six equivalent SrPb7 pentagonal bipyramids, edges with two equivalent SrPb7 pentagonal bipyramids, faces with two equivalent SrPb6 octahedra, and faces with three equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sr–Pb bond distances ranging from 3.56–3.93 Å. In the third Sr site, Sr is bonded to six Pb atoms to form distorted SrPb6 octahedra that share corners with four equivalent SrPb6 octahedra, corners with eight equivalent SrPb7 pentagonal bipyramids, and faces with four equivalent SrPb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Sr–Pb bond distances ranging from 3.37–3.77 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.09 Å. In the second Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom. The Pb–Pb bond length is 3.29 Å. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Sr and one Pb atom.
- 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:
- 1723199
- Report Number(s):
- mp-1203353
- Country of Publication:
- United States
- Language:
- English
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