Materials Data on Er17(TeRu2)3 by Materials Project

Abstract

Er17Ru6Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eighteen inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three equivalent Ru and one Te atom. There are two shorter (2.80 Å) and one longer (3.30 Å) Er–Ru bond lengths. The Er–Te bond length is 3.13 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.93 Å) and one longer (3.21 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.48 Å. In the third Er site, Er is bonded in a 2-coordinate geometry to three equivalent Ru and two equivalent Te atoms. There are two shorter (2.90 Å) and one longer (3.53 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.44 Å. In the fourth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.83 Å) and one longer (2.99 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the fifth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.83 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.40 Å. In the sixth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.85 Å) and one longer (3.15 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the seventh Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.07 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.30 Å. In the eighth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.81 Å) and one longer (3.43 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.34 Å. In the ninth Er site, Er is bonded in a 2-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.79 Å) and one longer (3.55 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.35 Å. In the tenth Er site, Er is bonded to three Ru and one Te atom to form distorted corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.86 Å) and one longer (2.92 Å) Er–Ru bond lengths. The Er–Te bond length is 3.12 Å. In the eleventh Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.84 Å) and one longer (2.87 Å) Er–Ru bond lengths. The Er–Te bond length is 3.14 Å. In the twelfth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the thirteenth Er site, Er is bonded in a 6-coordinate geometry to four Ru and two equivalent Te atoms. There are two shorter (2.87 Å) and two longer (3.08 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.31 Å. In the fourteenth Er site, Er is bonded in a 4-coordinate geometry to three Ru and one Te atom. There are two shorter (2.81 Å) and one longer (3.19 Å) Er–Ru bond lengths. The Er–Te bond length is 3.09 Å. In the fifteenth Er site, Er is bonded in a 5-coordinate geometry to three Ru and two equivalent Te atoms. There are two shorter (2.91 Å) and one longer (3.25 Å) Er–Ru bond lengths. Both Er–Te bond lengths are 3.37 Å. In the sixteenth Er site, Er is bonded to three Ru and one Te atom to form a mixture of distorted edge and corner-sharing ErTeRu3 tetrahedra. There are two shorter (2.79 Å) and one longer (3.02 Å) Er–Ru bond lengths. The Er–Te bond length is 3.10 Å. In the seventeenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.11 Å. Both Er–Te bond lengths are 3.23 Å. In the eighteenth Er site, Er is bonded in a square co-planar geometry to two equivalent Ru and two equivalent Te atoms. Both Er–Ru bond lengths are 3.18 Å. Both Er–Te bond lengths are 3.15 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Er atoms. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to nine Er atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the second Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms. In the third Te site, Te is bonded in a 9-coordinate geometry to nine Er atoms.