Materials Data on Y3(B3Os4)2 by Materials Project
Y3Os8B6 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to twelve Os+1.88- atoms to form YOs12 cuboctahedra that share edges with six equivalent YOs12 cuboctahedra and faces with six equivalent BOs6 pentagonal pyramids. There are four shorter (3.10 Å) and eight longer (3.19 Å) Y–Os bond lengths. In the second Y3+ site, Y3+ is bonded in a 10-coordinate geometry to ten Os+1.88- atoms. There are a spread of Y–Os bond distances ranging from 3.03–3.28 Å. There are three inequivalent Os+1.88- sites. In the first Os+1.88- site, Os+1.88- is bonded in a 4-coordinate geometry to four Y3+ and four B1+ atoms. There are two shorter (2.21 Å) and two longer (2.24 Å) Os–B bond lengths. In the second Os+1.88- site, Os+1.88- is bonded in a distorted square co-planar geometry to four Y3+ and four B1+ atoms. There are two shorter (2.21 Å) and two longer (2.26 Å) Os–B bond lengths. In the third Os+1.88- site, Os+1.88- is bonded in a 4-coordinate geometry to four equivalent Y3+ and four equivalent B1+ atoms. All Os–B bond lengths are 2.14 Å. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a distorted pentagonal planar geometry to five Os+1.88- atoms. In the second B1+ site, B1+ is bonded to six Os+1.88- atoms to form distorted BOs6 pentagonal pyramids that share edges with three equivalent BOs6 pentagonal pyramids and faces with three equivalent YOs12 cuboctahedra.
- 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:
- 1276139
- Report Number(s):
- mp-571209
- Country of Publication:
- United States
- Language:
- English
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