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DOE OSTI2020

Materials Data on CaMnSb2 by Materials Project

CaMnSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Ca–Sb bond distances ranging from 3.30–3.36 Å. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.70 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb2- atoms. There are two shorter (3.00 Å) and two longer (3.20 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMnSb2 by Materials Project

CaMnSb2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are two shorter (3.32 Å) and six longer (3.33 Å) Ca–Sb bond lengths. Mn2+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.71 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗