Materials Data on Sr(BO2)2 by Materials Project
SrB2O4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.64 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent BO4 tetrahedra and edges with six equivalent BO4 tetrahedra. There are six shorter (2.76 Å) and six longer (3.00 Å) Sr–O bond lengths. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent SrO12 cuboctahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one SrO12 cuboctahedra. There are a spread of B–O bond distances ranging from 1.48–1.51 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sr2+ and two equivalent B3+ atoms.
- 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:
- 1312801
- Report Number(s):
- mp-8878
- Country of Publication:
- United States
- Language:
- English
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