Materials Data on Sm4Fe3Co(AsO)4 by Materials Project

Abstract

Sm4Fe3Co(AsO)4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the second Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.36 Å. All Sm–O bond lengths are 2.31 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 4-coordinate geometry to four equivalent As3- and four O2- atoms. All Sm–As bond lengths are 3.35 Å. All Sm–O bond lengths are 2.31 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.61 Å. In the second Fe2+ site, 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 CoAs4 tetrahedra. All Fe–As bond lengths are 2.57 Å. Co2+ is bonded to four equivalent As3- atoms to form CoAs4 tetrahedra that share corners with four equivalent CoAs4 tetrahedra and edges with four equivalent FeAs4 tetrahedra. All Co–As bond lengths are 2.57 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+, two equivalent Fe2+, and two equivalent Co2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Fe2+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.