Materials Data on CaYb3(InGe2)2 by Materials Project
CaYb3(InGe2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Ca–In bond lengths are 3.50 Å. There are two shorter (3.07 Å) and four longer (3.15 Å) Ca–Ge bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Yb–In bond lengths are 3.50 Å. There are two shorter (3.06 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 6-coordinate geometry to four equivalent In and six Ge atoms. All Yb–In bond lengths are 3.51 Å. There are two shorter (3.07 Å) and four longer (3.13 Å) Yb–Ge bond lengths. In is bonded to two equivalent Ca, six Yb, and four Ge atoms to form a mixture of distorted corner and face-sharing InCa2Yb6Ge4 cuboctahedra. There are a spread of In–Ge bond distances ranging from 2.86–2.89 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.54 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Yb, two equivalent In, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Ca, four Yb, two equivalent In, and one Ge atom. The Ge–Ge bond length is 2.54 Å.