Materials Data on K2Na2NbW3O10 by Materials Project

Dataset · Sat Apr 07 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1475919· OSTI ID:1475919

K2Na2NbW3O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first 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 2.72–3.25 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 2.68–3.13 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 2.69–3.41 Å. In the fourth 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 2.71–3.24 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 2.60–2.96 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 2.64–3.01 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 2.56–3.23 Å. In the eighth 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 2.66–3.03 Å. In the ninth 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 2.64–2.99 Å. In the tenth 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 2.69–3.06 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 2.64–3.25 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 2.59–3.22 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 2.64–3.19 Å. In the fourteenth 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 2.66–3.06 Å. In the fifteenth 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 2.63–2.98 Å. In the sixteenth 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 2.63–3.03 Å. There are sixteen 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 2.38–3.00 Å. In the second 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 2.42–2.72 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–3.03 Å. In the fourth 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 2.43–2.96 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 2.37–3.08 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 2.45–2.89 Å. In the seventh 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 2.50–3.06 Å. In the eighth 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 2.34–2.86 Å. In the ninth 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 2.40–3.02 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the eleventh 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 2.34–2.86 Å. In the twelfth 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 2.36–2.89 Å. In the thirteenth 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 2.44–2.93 Å. In the fourteenth 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 2.35–2.84 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. In the sixteenth 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 2.38–2.84 Å. There are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Nb–O bond distances ranging from 1.87–2.04 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Nb–O bond distances ranging from 1.87–2.04 Å. In the third Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of Nb–O bond distances ranging from 1.87–2.03 Å. In the fourth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Nb–O bond distances ranging from 1.85–1.93 Å. In the fifth Nb5+ site, Nb5+ is bonded to four O2- atoms to form distorted NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–40°. There are a spread of Nb–O bond distances ranging from 1.88–2.05 Å. In the sixth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 trigonal pyramids that share corners with two WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Nb–O bond distances ranging from 1.87–2.05 Å. In the seventh Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Nb–O bond distances ranging from 1.86–1.99 Å. In the eighth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with two WO6 octahedra and corners with two NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of Nb–O bond distances ranging from 1.86–1.97 Å. There are twenty-four inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of W–O bond distances ranging from 2.06–2.24 Å. In the second W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–18°. There are a spread of W–O bond distances ranging from 2.07–2.19 Å. In the third W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 2.05–2.19 Å. In the fourth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of W–O bond distances ranging from 2.04–2.21 Å. In the fifth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one WO4 tetrahedra, and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of W–O bond distances ranging from 2.05–2.23 Å. In the sixth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of W–O bond distances ranging from 2.07–2.17 Å. In the seventh W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of W–O bond distances ranging from 2.05–2.19 Å. In the eighth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of W–O bond distances ranging from 2.05–2.21 Å. In the ninth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of W–O bond distances ranging from 2.05–2.23 Å. In the tenth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of W–O bond distances ranging from 2.05–2.18 Å. In the eleventh W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra and a cornercorner with one NbO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of W–O bond distances ranging from 2.05–2.21 Å. In the twelfth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 trigonal pyramid, and a cornercorner with one WO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of W–O bond distances ranging from 2.07–2.20 Å. In the thirteenth W+3.67+ site, W+3.67+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four WO6 octahedra, a cornercorner with one NbO4 tetrahedra, and a cornercorner with one WO4

• 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: 1475919
• Report Number(s): mp-1076206
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-Nb-O-W
K2Na2NbW3O10
crystal structure