Materials Data on K3B6BrO10 by Materials Project
K3B6O10Br crystallizes in the trigonal R3m space group. The structure is three-dimensional. K1+ is bonded to six O2- and two equivalent Br1- atoms to form distorted KBr2O6 hexagonal bipyramids that share corners with four equivalent KBr2O6 hexagonal bipyramids, corners with four equivalent BO4 tetrahedra, edges with six equivalent KBr2O6 hexagonal bipyramids, and an edgeedge with one BO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.83–2.91 Å. There are one shorter (3.34 Å) and one longer (3.36 Å) K–Br bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent KBr2O6 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and an edgeedge with one KBr2O6 hexagonal bipyramid. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms. Br1- is bonded to six equivalent K1+ atoms to form corner-sharing BrK6 octahedra. The corner-sharing octahedral tilt angles are 18°.
- 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:
- 1199618
- Report Number(s):
- mp-23612
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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