Materials Data on Ca6P19Rh30 by Materials Project

Abstract

Ca6Rh30P19 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Rh and six P atoms to form distorted CaP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent CaP6Rh6 cuboctahedra. There are a spread of Ca–Rh bond distances ranging from 3.06–3.10 Å. There are a spread of Ca–P bond distances ranging from 2.98–3.02 Å. In the second Ca site, Ca is bonded to six Rh and six P atoms to form distorted CaP6Rh6 cuboctahedra that share corners with four RhP4 tetrahedra, an edgeedge with one RhP4 tetrahedra, and faces with two equivalent CaP6Rh6 cuboctahedra. There are a spread of Ca–Rh bond distances ranging from 3.07–3.11 Å. There are a spread of Ca–P bond distances ranging from 2.99–3.02 Å. There are ten inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.38–2.55 Å. In the second Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four CaP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one CaP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.32–2.47 Å. In the third Rh site, Rh is bonded to four P atoms to form distorted RhP4 tetrahedra that share corners with four CaP6Rh6 cuboctahedra, corners with seven RhP4 tetrahedra, an edgeedge with one CaP6Rh6 cuboctahedra, and edges with two equivalent RhP4 tetrahedra. There are a spread of Rh–P bond distances ranging from 2.35–2.51 Å. In the fourth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.51 Å. In the fifth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.51 Å. In the sixth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.36–2.49 Å. In the seventh Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.49 Å. In the eighth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.34–2.53 Å. In the ninth Rh site, Rh is bonded in a 12-coordinate geometry to two equivalent Ca and four P atoms. There are a spread of Rh–P bond distances ranging from 2.33–2.55 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.37 Å) and four longer (2.55 Å) Rh–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Ca and seven Rh atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to two equivalent Ca and six Rh atoms. In the seventh P site, P is bonded in a distorted octahedral geometry to six Rh atoms.