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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3S3N by Materials Project

La3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–S bond distances ranging from 2.89–3.10 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The La–N bond length is 2.34 Å. There are a spread of La–S bond distances ranging from 2.91–3.22 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both La–N bond lengths are 2.44 Å. There are a spread of La–S bond distances ranging from 2.93–3.22 Å. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with three equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, and edges with two equivalent SLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded to six La3+ atoms to form distorted SLa6 octahedra that share corners with three equivalent NLa4 tetrahedra, edges with four equivalent SLa6 octahedra, and edges with two equivalent NLa4 tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4S3N2 by Materials Project

La4N2S3 crystallizes in the orthorhombic Pnnm 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 four S2- atoms. Both La–N bond lengths are 2.43 Å. There are a spread of La–S bond distances ranging from 3.04–3.10 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.42 Å) La–N bond lengths. There are two shorter (2.94 Å) and two longer (2.95 Å) La–S bond lengths. N3- is bonded to four La3+ atoms to form NLa4 tetrahedra that share corners with two equivalent SLa6 octahedra, corners with two equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, an edgeedge with one NLa4 tetrahedra, and edges with three equivalent SLa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five La3+ atoms to form distorted SLa5 trigonal bipyramids that share corners with five equivalent SLa6 octahedra, corners with four equivalent NLa4 tetrahedra, corners with four equivalent SLa5 trigonal bipyramids, an edgeedge with one SLa6 octahedra, edges with three equivalent NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–58°. In the second S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with four equivalent NLa4 tetrahedra, corners with ten equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa6 octahedra, edges with four equivalent NLa4 tetrahedra, and edges with two equivalent SLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗