Materials Data on K2Na2Sb2H6O3F10 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1285291· OSTI ID:1285291

K2Na2Sb2H2OF10(H2O)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of four water molecules and one K2Na2Sb2H2OF10 framework. In the K2Na2Sb2H2OF10 framework, K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.79–3.09 Å. Na1+ is bonded to one O2- and five F1- atoms to form distorted NaOF5 octahedra that share a cornercorner with one NaOF5 octahedra and corners with five equivalent SbF5 square pyramids. The corner-sharing octahedral tilt angles are 17°. The Na–O bond length is 2.44 Å. There are a spread of Na–F bond distances ranging from 2.26–2.41 Å. Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with five equivalent NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 3–29°. There are a spread of Sb–F bond distances ranging from 2.03–2.17 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two equivalent Na1+ and two H1+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two equivalent K1+, one Na1+, and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and one Sb3+ 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: 1285291
• Report Number(s): mp-698134
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-H-K-Na-O-Sb
K2Na2Sb2H6O3F10
crystal structure