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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La3Ga4Cl by Materials Project

La3Ga4Cl crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to eight equivalent Ga and two equivalent Cl atoms. There are a spread of La–Ga bond distances ranging from 3.23–3.45 Å. Both La–Cl bond lengths are 3.10 Å. In the second La site, La is bonded in a distorted linear geometry to eight equivalent Ga and two equivalent Cl atoms. All La–Ga bond lengths are 3.23 Å. Both La–Cl bond lengths are 2.86 Å. Ga is bonded in a 9-coordinate geometry to six La and three equivalent Ga atoms. There are two shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. Cl is bonded to six La atoms to form corner-sharing ClLa6 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La10Ga5Cl4 by Materials Project

La10Cl4Ga5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to three equivalent Ga and five Cl atoms. There are one shorter (3.10 Å) and two longer (3.17 Å) La–Ga bond lengths. There are a spread of La–Cl bond distances ranging from 3.02–3.39 Å. In the second La site, La is bonded to five Ga atoms to form a mixture of distorted edge and corner-sharing LaGa5 trigonal bipyramids. There are a spread of La–Ga bond distances ranging from 3.28–3.38 Å. In the third La site, La is bonded in a 6-coordinate geometry to five Ga and one Cl atom. There are one shorter (3.19 Å) and four longer (3.28 Å) La–Ga bond lengths. The La–Cl bond length is 3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to eight La and one Ga atom. The Ga–Ga bond length is 2.76 Å. In the second Ga site, Ga is bonded in a distorted q6 geometry to ten La atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to five La atoms to form ClLa5 square pyramids that share corners with four equivalent ClLa6 pentagonal pyramids, corners with four equivalent ClLa5 square pyramids, and edges with four equivalent ClLa6 pentagonal pyramids. In the second Cl site, Cl is bonded to six equivalent La atoms to form distorted ClLa6 pentagonal pyramids that share corners with four equivalent ClLa5 square pyramids, edges with four equivalent ClLa6 pentagonal pyramids, edges with four equivalent ClLa5 square pyramids, and a faceface with one ClLa6 pentagonal pyramid.

36 MATERIALS SCIENCE↗