Materials Data on Ca3(GeP2)2 by Materials Project

Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–91°. In the second P3- site, P3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the third P3- site, P3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form PCa4Ge2 octahedra that share corners with eight PCa5Ge octahedra and edges with eight PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–91°. In the fourth P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–86°.