Materials Data on BaSm4Si3SeO12 by Materials Project
BaSm4(SiO4)3Se crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.83 Å. There are five inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the second Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.35 Å) and three longer (2.50 Å) Sm–O bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five O2- atoms. There are one shorter (3.05 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are a spread of Sm–O bond distances ranging from 2.33–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SeSm6O6 cuboctahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. Se2- is bonded to six Sm3+ and six O2- atoms to form distorted SeSm6O6 cuboctahedra that share corners with six equivalent SiO4 tetrahedra and faces with two equivalent SeSm6O6 cuboctahedra. There are three shorter (3.19 Å) and three longer (3.24 Å) Se–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Sm3+, one Si4+, and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+, one Si4+, and one Se2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Sm3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Sm3+, and one Si4+ atom.
- 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:
- 1207703
- Report Number(s):
- mp-39866
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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