Materials Data on NaLaNiWO6 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1687035· OSTI ID:1687035

NaLaWNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.87 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.03 Å. In the third 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 2.40–2.89 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 2.43–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.61 Å. In the sixth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.80 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.78 Å. In the third La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.97 Å. In the fourth La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.98 Å. In the sixth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.53 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–27°. There are a spread of W–O bond distances ranging from 1.92–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of W–O bond distances ranging from 1.85–2.09 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of W–O bond distances ranging from 1.89–1.98 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are five shorter (2.07 Å) and one longer (2.08 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–29°. There are a spread of Ni–O bond distances ranging from 2.05–2.10 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–29°. There are a spread of Ni–O bond distances ranging from 2.06–2.10 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–28°. There are a spread of Ni–O bond distances ranging from 2.05–2.10 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 17–28°. There are a spread of Ni–O bond distances ranging from 2.07–2.13 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ni–O bond distances ranging from 2.06–2.11 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one W6+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one W6+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one W6+, and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, one W6+, and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+, one W6+, and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one W6+, and one Ni2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, one W6+, and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, two La3+, one W6+, and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, two La3+, one W6+, and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one W6+, and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one W6+, and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Ni2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one W6+, and one Ni2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one W6+, and one Ni2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one La3+, one W6+, and one Ni2+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one W6+, and one Ni2+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one W6+, and one Ni2+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one W6+, and one Ni2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two La3+, one W6+, and one Ni2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one La3+, one W6+, and one Ni2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one W6+, and one Ni2+ 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: 1687035
• Report Number(s): mp-1173651
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Na-Ni-O-W
NaLaNiWO6
crystal structure