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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La2BrClO2 by Materials Project

La2O2BrCl crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. The La–Cl bond length is 3.50 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.40 Å. The La–Br bond length is 3.36 Å. All La–Cl bond lengths are 3.24 Å. O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.53 Å. Cl1- is bonded in a 4-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Br3ClO4 by Materials Project

La4O4Br3Cl is Matlockite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- and five Br1- atoms. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. There are four shorter (3.33 Å) and one longer (3.54 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.40 Å. All La–Br bond lengths are 3.31 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2-, three Br1-, and two equivalent Cl1- atoms. There are a spread of La–O bond distances ranging from 2.39–2.42 Å. There are two shorter (3.31 Å) and one longer (3.50 Å) La–Br bond lengths. Both La–Cl bond lengths are 3.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4BrCl3O4 by Materials Project

La4O4BrCl3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2-, one Br1-, and four equivalent Cl1- atoms. All La–O bond lengths are 2.39 Å. The La–Br bond length is 3.32 Å. All La–Cl bond lengths are 3.24 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.40 Å. There are four shorter (3.23 Å) and one longer (3.29 Å) La–Cl bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2-, four equivalent Br1-, and one Cl1- atom. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.28 Å. The La–Cl bond length is 3.41 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.39 Å. There are four shorter (3.24 Å) and one longer (3.31 Å) La–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing OLa4Cl2 tetrahedra. Both O–Cl bond lengths are 3.33 Å. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five La3+ and four equivalent Cl1- atoms. All Br–Cl bond lengths are 3.49 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+, four equivalent O2-, and four equivalent Br1- atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗