Materials Data on V3Rh5 by Materials Project

Abstract

V3Rh5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent V sites. In the first V site, V is bonded to ten Rh atoms to form distorted VRh10 cuboctahedra that share corners with six equivalent VRh10 cuboctahedra, corners with twelve RhV4Rh8 cuboctahedra, edges with six VRh10 cuboctahedra, edges with twelve RhV4Rh8 cuboctahedra, faces with eight VV2Rh10 cuboctahedra, and faces with eight RhV4Rh8 cuboctahedra. There are a spread of V–Rh bond distances ranging from 2.64–2.72 Å. In the second V site, V is bonded to two equivalent V and ten Rh atoms to form distorted VV2Rh10 cuboctahedra that share corners with eight RhV6Rh6 cuboctahedra, corners with ten VV2Rh10 cuboctahedra, edges with two equivalent VV2Rh8 cuboctahedra, edges with sixteen RhV4Rh8 cuboctahedra, faces with ten VRh10 cuboctahedra, and faces with ten RhV4Rh8 cuboctahedra. Both V–V bond lengths are 2.72 Å. There are a spread of V–Rh bond distances ranging from 2.65–2.77 Å. In the third V site, V is bonded to two equivalent V and eight Rh atoms to form distorted VV2Rh8 cuboctahedra that share corners with eight RhV6Rh6 cuboctahedra, corners with ten VV2Rh10 cuboctahedra, edges with eight VRh10 cuboctahedra, edges with ten RhV6Rh6 cuboctahedra, faces with four VRh10 cuboctahedra, and faces with twelve RhV4Rh8 cuboctahedra. There are a spread of V–Rh bond distances ranging from 2.65–2.74 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded to four V and eight Rh atoms to form distorted RhV4Rh8 cuboctahedra that share corners with four equivalent VRh10 cuboctahedra, corners with fourteen RhV6Rh6 cuboctahedra, edges with six VRh10 cuboctahedra, edges with twelve RhV6Rh6 cuboctahedra, faces with ten VRh10 cuboctahedra, and faces with ten RhV4Rh8 cuboctahedra. There are six shorter (2.66 Å) and two longer (2.75 Å) Rh–Rh bond lengths. In the second Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.71–2.74 Å. In the third Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. Both Rh–V bond lengths are 2.64 Å. Both Rh–Rh bond lengths are 2.74 Å. In the fourth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with four VRh10 cuboctahedra, corners with fourteen RhV4Rh8 cuboctahedra, edges with eight RhV4Rh8 cuboctahedra, edges with nine VRh10 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. Both Rh–V bond lengths are 2.65 Å. There are two shorter (2.72 Å) and two longer (2.74 Å) Rh–Rh bond lengths. In the fifth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with four VRh10 cuboctahedra, corners with fourteen RhV4Rh8 cuboctahedra, edges with eight RhV4Rh8 cuboctahedra, edges with nine VRh10 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. In the sixth Rh site, Rh is bonded to six V and six Rh atoms to form distorted RhV6Rh6 cuboctahedra that share corners with eight VRh10 cuboctahedra, corners with ten RhV6Rh6 cuboctahedra, edges with seven VRh10 cuboctahedra, edges with ten RhV4Rh8 cuboctahedra, faces with five VRh10 cuboctahedra, and faces with fourteen RhV4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.66–2.73 Å.