Materials Data on K3Nb6SBr17 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1730476· OSTI ID:1730476

K3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.31–4.00 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of K–Br bond distances ranging from 3.47–3.93 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.84 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of face, edge, and corner-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.73 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one Nb+2.67+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb+2.67+ atoms. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 2-coordinate geometry to one K1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to three K1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.67+ 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: 1730476
• Report Number(s): mp-1211937
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-K-Nb-S
K3Nb6SBr17
crystal structure