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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Yb(MnSb)2 by Materials Project

YbMn2Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Sb3- atoms to form YbSb6 octahedra that share corners with twelve equivalent MnSb4 tetrahedra, edges with six equivalent YbSb6 octahedra, and edges with six equivalent MnSb4 tetrahedra. All Yb–Sb bond lengths are 3.21 Å. Mn2+ is bonded to four equivalent Sb3- atoms to form MnSb4 tetrahedra that share corners with six equivalent YbSb6 octahedra, corners with six equivalent MnSb4 tetrahedra, edges with three equivalent YbSb6 octahedra, and edges with three equivalent MnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are three shorter (2.74 Å) and one longer (2.77 Å) Mn–Sb bond lengths. Sb3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing SbYb3Mn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMnSb2 by Materials Project

YbMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. All Yb–Sb bond lengths are 3.30 Å. Mn2+ is bonded to four Sb+2.50- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.69 Å. There are six inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Mn2+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the fifth Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms. In the sixth Sb+2.50- site, Sb+2.50- is bonded in a distorted body-centered cubic geometry to four equivalent Yb3+ and four equivalent Sb+2.50- atoms.

36 MATERIALS SCIENCE↗