Materials Data on K3Nb7O19 by Materials Project

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

DOI:https://doi.org/10.17188/1290957· OSTI ID:1290957

K3Nb7O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.39 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.85 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.42 Å. There are seven inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Nb–O bond distances ranging from 1.94–2.11 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–29°. There are a spread of Nb–O bond distances ranging from 1.87–2.31 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–29°. There are a spread of Nb–O bond distances ranging from 1.85–2.33 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Nb–O bond distances ranging from 1.86–2.26 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Nb–O bond distances ranging from 1.86–2.29 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one K1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two K1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Nb5+ 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: 1290957
• Report Number(s): mp-758004
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Nb-O
K3Nb7O19
crystal structure