Materials Data on KW3Br7 by Materials Project
KW3Br7 crystallizes in the orthorhombic Pnnn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Br1- atoms to form KBr6 octahedra that share corners with six WBr5 square pyramids. There are a spread of K–Br bond distances ranging from 3.37–3.51 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.60 Å) K–Br bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.61 Å) K–Br bond lengths. There are three inequivalent W2+ sites. In the first W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of W–Br bond distances ranging from 2.61–2.67 Å. In the second W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.65 Å) and one longer (2.67 Å) W–Br bond lengths. In the third W2+ site, W2+ is bonded to five Br1- atoms to form WBr5 square pyramids that share a cornercorner with one KBr6 octahedra and edges with four WBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.65 Å) and two longer (2.66 Å) W–Br bond lengths. There are seven inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three W2+ atoms. In the second Br1- site, Br1- is bonded in a bent 120 degrees geometry to one K1+ and one W2+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one W2+ atom. In the fourth Br1- site, Br1- is bonded in a 8-coordinate geometry to three W2+ atoms. In the fifth Br1- site, Br1- is bonded in a 6-coordinate geometry to three W2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to one K1+ and three W2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to two K1+ and one W2+ 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:
- 1263358
- Report Number(s):
- mp-531952
- Country of Publication:
- United States
- Language:
- English
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