Materials Data on K3B(SO4)3 by Materials Project
K3B(SO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.31 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent BO4 tetrahedra, corners with four SO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and edges with two equivalent SO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and a cornercorner with one BO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.62 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with two equivalent KO8 hexagonal bipyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one B3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ 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:
- 1350859
- Report Number(s):
- mp-1019789
- Country of Publication:
- United States
- Language:
- English
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