Materials Data on La6B(NO2)3 by Materials Project
La6B(NO2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to four equivalent N3- and four O2- atoms. All La–N bond lengths are 2.74 Å. There are two shorter (2.38 Å) and two longer (3.00 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.73 Å) and two longer (2.75 Å) La–N bond lengths. There are a spread of La–O bond distances ranging from 2.40–2.67 Å. In the third La3+ site, La3+ is bonded to one N3- and five O2- atoms to form LaNO5 octahedra that share corners with three equivalent LaNO5 octahedra, corners with two equivalent LaNO6 pentagonal bipyramids, and edges with three equivalent LaNO5 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. The La–N bond length is 2.44 Å. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourth La3+ site, La3+ is bonded to one N3- and six O2- atoms to form distorted LaNO6 pentagonal bipyramids that share corners with four equivalent LaNO5 octahedra and edges with two equivalent LaNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. The La–N bond length is 2.54 Å. There are two shorter (2.47 Å) and four longer (2.57 Å) La–O bond lengths. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.48 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five La3+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five La3+ and one B3+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form distorted OLa4 trigonal pyramids that share corners with two equivalent OLa6 octahedra, corners with two equivalent OLa4 tetrahedra, corners with three equivalent OLa4 trigonal pyramids, and an edgeedge with one OLa6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with two equivalent OLa4 tetrahedra, corners with four equivalent OLa4 trigonal pyramids, and edges with four equivalent OLa6 octahedra. In the fourth O2- site, O2- is bonded to six La3+ atoms to form OLa6 octahedra that share corners with two equivalent OLa6 octahedra, corners with four equivalent OLa4 trigonal pyramids, edges with two equivalent OLa6 octahedra, edges with four equivalent OLa4 tetrahedra, and edges with two equivalent OLa4 trigonal pyramids. The corner-sharing octahedral tilt angles are 47°.