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DOE OSTI2020

Materials Data on LaOsN3 by Materials Project

LaOsN3 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of two LaOsN3 ribbons oriented in the (1, 0, 0) direction. La3+ is bonded in a 1-coordinate geometry to one N3- atom. The La–N bond length is 2.47 Å. Os6+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of Os–N bond distances ranging from 1.91–2.02 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to one Os6+ and one N3- atom. The N–N bond length is 1.24 Å. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Os6+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to one La3+ and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaOsN3 by Materials Project

LaOsN3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent OsN6 octahedra. All La–N bond lengths are 2.79 Å. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with six equivalent OsN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–N bond lengths are 1.98 Å. N3- is bonded to four equivalent La3+ and two equivalent Os6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaOsN3 by Materials Project

LaOsN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent N3- atoms to form distorted LaN12 cuboctahedra that share corners with twelve equivalent LaN12 cuboctahedra, faces with six equivalent LaN12 cuboctahedra, and faces with eight equivalent OsN6 octahedra. There are a spread of La–N bond distances ranging from 2.55–3.04 Å. Os6+ is bonded to six equivalent N3- atoms to form OsN6 octahedra that share corners with six equivalent OsN6 octahedra and faces with eight equivalent LaN12 cuboctahedra. The corner-sharing octahedral tilt angles are 14°. All Os–N bond lengths are 1.99 Å. N3- is bonded in a 5-coordinate geometry to four equivalent La3+ and two equivalent Os6+ atoms.

36 MATERIALS SCIENCE↗