Materials Data on NaLaCoWO6 by Materials Project

Dataset · Thu May 15 04:00:00 EDT 2014

DOI:https://doi.org/10.17188/1285232· OSTI ID:1285232

NaLaWCoO6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.37 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.40 Å. In the fourth 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 2.37–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.34 Å) and two longer (2.45 Å) Na–O bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.34 Å) and two longer (2.36 Å) Na–O bond lengths. There are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.59 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.37 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.97 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.37 Å. In the fifth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.30 Å) and two longer (2.37 Å) La–O bond lengths. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) La–O bond lengths. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–31°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the second W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is two shorter (1.81 Å) and two longer (1.82 Å) W–O bond length. In the third W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of W–O bond distances ranging from 1.81–1.83 Å. In the fourth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–41°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. In the fifth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of W–O bond distances ranging from 1.81–1.84 Å. In the sixth W6+ site, W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–44°. There is one shorter (1.81 Å) and three longer (1.82 Å) W–O bond length. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four WO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.02–2.17 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four WO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.02–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four WO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.03–2.18 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four WO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.00–2.19 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four WO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.05–2.15 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four WO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.01–2.20 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two La3+, and one Co2+ atom. In the fourth O2- site, O2- is bonded to one Na1+, two La3+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing ONaLa2Co tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one W6+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, two equivalent La3+, one W6+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W6+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Co2+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Na1+, two La3+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing ONaLa2Co tetrahedra. In the twelfth O2- site, O2- is bonded to two Na1+, two La3+, and one Co2+ atom to form distorted face-sharing ONa2La2Co trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one La3+, one W6+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one W6+, and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Co2+ atom. In the eighteenth O2- site, O2- is bonded to one Na1+, two La3+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing ONaLa2Co tetrahedra. In the nineteenth O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the twenty-second O2- site, O2- is bonded in a linear geometry to one W6+ and one Co2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two La3+, and one Co2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two La3+, and one Co2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one W6+, and one Co2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Co2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one W6+, and one Co2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W6+ and one Co2+ 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: 1285232
• Report Number(s): mp-697828
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Co-La-Na-O-W
NaLaCoWO6
crystal structure