DOE OSTI2020
Rh10As4P is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded to three equivalent As and one P atom to form distorted RhAs3P tetrahedra that share corners with sixteen RhAs4 tetrahedra and edges with six RhAsP3 tetrahedra. All Rh–As bond lengths are 2.50 Å. The Rh–P bond length is 2.36 Å. In the second Rh site, Rh is bonded to four equivalent As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.52 Å) Rh–As bond lengths. In the third Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.48 Å) and one longer (2.51 Å) Rh–As bond lengths. In the fourth Rh site, Rh is bonded to one As and three equivalent P atoms to form distorted RhAsP3 tetrahedra that share corners with sixteen RhAs4 tetrahedra and edges with six RhAsP3 tetrahedra. The Rh–As bond length is 2.50 Å. All Rh–P bond lengths are 2.45 Å. In the fifth Rh site, Rh is bonded to four As atoms to form a mixture of distorted edge and corner-sharing RhAs4 tetrahedra. There are three shorter (2.47 Å) and one longer (2.53 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight Rh atoms. P is bonded in a body-centered cubic geometry to eight Rh atoms.