Materials Data on NaLaMgWO6 by Materials Project

Dataset · Wed Jun 07 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1273629· OSTI ID:1273629

NaLaMgWO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.94 Å) Na–O bond lengths. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are five shorter (2.04 Å) and one longer (2.08 Å) Mg–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent WO6 octahedra. There are eight shorter (2.71 Å) and four longer (2.80 Å) La–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra, faces with four equivalent NaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, two equivalent La3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Mg2+, four equivalent La3+, and one W6+ atom. In the third O2- site, O2- is bonded to four equivalent Na1+, one Mg2+, and one W6+ atom to form a mixture of distorted edge and corner-sharing ONa4MgW octahedra. The corner-sharing octahedral tilt angles are 3°.

• 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: 1273629
• Report Number(s): mp-566983
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
La-Mg-Na-O-W
NaLaMgWO6
crystal structure