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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on La4FeAs4Ru3O4 by Materials Project

La4Ru3FeAs4O4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.40 Å. There are two shorter (2.39 Å) and two longer (2.40 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All La–As bond lengths are 3.46 Å. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing RuAs4 tetrahedra. All Ru–As bond lengths are 2.44 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.53 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.53 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 2-coordinate geometry to four equivalent La3+, two equivalent Ru2+, and two equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Ru2+ atoms. There are two 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4FeAs4Ru3O4 by Materials Project

La4Ru3FeAs4O4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. La3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) La–As bond lengths. There are one shorter (2.39 Å) and three longer (2.40 Å) La–O bond lengths. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent FeAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Ru–As bond lengths are 2.43 Å. In the second Ru2+ site, Ru2+ is bonded to four equivalent As3- atoms to form RuAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra, edges with two equivalent RuAs4 tetrahedra, and edges with two equivalent FeAs4 tetrahedra. All Ru–As bond lengths are 2.47 Å. Fe2+ is bonded to four equivalent As3- atoms to form FeAs4 tetrahedra that share corners with four equivalent RuAs4 tetrahedra and edges with four equivalent RuAs4 tetrahedra. All Fe–As bond lengths are 2.50 Å. As3- is bonded in a 1-coordinate geometry to four equivalent La3+, three Ru2+, and one Fe2+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗