Materials Data on La4Se3N2 by Materials Project

La4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.21–3.40 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) La–N bond lengths. There are a spread of La–Se bond distances ranging from 3.08–3.11 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with eight SeLa6 octahedra, corners with two equivalent NLa4 tetrahedra, edges with five SeLa6 octahedra, and an edgeedge with one NLa4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with ten equivalent SeLa6 octahedra, corners with four equivalent NLa4 tetrahedra, edges with two equivalent SeLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and faces with two equivalent SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°. In the second Se2- site, Se2- is bonded to six La3+ atoms to form distorted SeLa6 octahedra that share corners with seven SeLa6 octahedra, corners with six equivalent NLa4 tetrahedra, edges with six equivalent SeLa6 octahedra, edges with three equivalent NLa4 tetrahedra, and a faceface with one SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°.