Materials Data on K5Na3Nb6(WO10)2 by Materials Project

Dataset · Sat Jun 02 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475792· OSTI ID:1475792

K5Na3Nb6(WO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent K1+ sites. In the first 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 2.65–3.26 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.14 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.21 Å. In the fourth 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 2.70–3.25 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.11 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.91 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.03 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.09 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.10 Å. In the eleventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.13 Å. In the thirteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.17 Å. In the fourteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.04 Å. In the fifteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. In the sixteenth 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 2.61–3.20 Å. In the seventeenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.55–3.20 Å. In the eighteenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.19 Å. In the nineteenth 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 2.66–3.22 Å. In the twentieth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.10 Å. There are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.06 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.01 Å. In the fifth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.99 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.99 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.69 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.81 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.99 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.90 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–3.00 Å. There are twenty-four inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 2.02–2.22 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Nb–O bond distances ranging from 2.05–2.16 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the fourth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Nb–O bond distances ranging from 1.98–2.12 Å. In the fifth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the sixth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four WO6 octahedra and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Nb–O bond distances ranging from 2.00–2.13 Å. In the seventh Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Nb–O bond distances ranging from 1.96–2.14 Å. In the eighth Nb+4.67+ site, Nb+4.67+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one WO6 octahedra, corners with three NbO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Nb–O bond distances ranging from 1.99–2.24 Å. In the ninth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–25°. There are a spread of Nb–O bond distances ranging from 1.92–2.01 Å. In the tenth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 25–31°. There are a spread of Nb–O bond distances ranging from 1.90–2.02 Å. In the eleventh Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Nb–O bond distances ranging from 1.94–2.04 Å. In the twelfth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Nb–O bond distances ranging from 1.89–2.04 Å. In the thirteenth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Nb–O bond distances ranging from 1.90–1.97 Å. In the fourteenth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.01 Å. In the fifteenth Nb+4.67+ site, Nb+4.67+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.91–2.01 Å. In the sixteenth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of Nb–O bond distances ranging from 1.90–1.98 Å. In the seventeenth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form distorted NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Nb–O bond distances ranging from 1.93–2.01 Å. In the eighteenth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–31°. There are a spread of Nb–O bond distances ranging from 1.91–2.04 Å. In the nineteenth Nb+4.67+ site, Nb+4.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. In the twentieth Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one WO6 octahedra, and corners with two NbO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.02 Å. In the twenty-first Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 trigonal pyram

• 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: 1475792
• Report Number(s): mp-1099913
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-Nb-O-W
K5Na3Nb6(WO10)2
crystal structure