DOI: 10.17188/1708507
title: Materials Data on HfVSi by Materials Project

description: HfVSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five V, and seven Si atoms. There are a spread of Hf–Hf bond distances ranging from 3.11–3.15 Å. There are a spread of Hf–V bond distances ranging from 2.99–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.96–3.01 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. There are two shorter (3.14 Å) and one longer (3.20 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. There are one shorter (3.11 Å) and two longer (3.14 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five V, and seven Si atoms. Both Hf–Hf bond lengths are 3.14 Å. There are a spread of Hf–V bond distances ranging from 2.99–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.96–3.01 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five V, and seven Si atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 2.99–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.96–3.01 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. The Hf–Hf bond length is 3.20 Å. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. In the seventh Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Hf and six Si atoms to form distorted VHf6Si6 cuboctahedra that share corners with four equivalent SiHf6V4Si2 cuboctahedra, corners with fourteen VHf6Si6 cuboctahedra, edges with six VHf6Si6 cuboctahedra, faces with four equivalent VHf6V4Si2 cuboctahedra, and faces with fourteen SiHf6V4Si2 cuboctahedra. There are a spread of V–Si bond distances ranging from 2.49–2.57 Å. In the second V site, V is bonded to six Hf, four V, and two equivalent Si atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with eight VHf6Si6 cuboctahedra, corners with ten SiHf6V4Si2 cuboctahedra, edges with two equivalent VHf6V4Si2 cuboctahedra, edges with four equivalent SiHf6V2Si4 cuboctahedra, faces with eight SiHf6V4Si2 cuboctahedra, and faces with ten VHf6Si6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.41–2.74 Å. Both V–Si bond lengths are 2.55 Å. In the third V site, V is bonded to six Hf, four equivalent V, and two equivalent Si atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with six VHf6Si6 cuboctahedra, corners with twelve SiHf6V4Si2 cuboctahedra, edges with six VHf6Si6 cuboctahedra, faces with eight equivalent VHf6V4Si2 cuboctahedra, and faces with ten SiHf6V4Si2 cuboctahedra. Both V–Si bond lengths are 2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Hf, four V, and two equivalent Si atoms to form distorted SiHf6V4Si2 cuboctahedra that share corners with four equivalent SiHf6V2Si4 cuboctahedra, corners with eight VHf6Si6 cuboctahedra, edges with six equivalent SiHf6V4Si2 cuboctahedra, faces with eight SiHf6V4Si2 cuboctahedra, and faces with twelve VHf6Si6 cuboctahedra. Both Si–Si bond lengths are 2.71 Å. In the second Si site, Si is bonded to six Hf, two equivalent V, and four Si atoms to form distorted SiHf6V2Si4 cuboctahedra that share corners with eight SiHf6V4Si2 cuboctahedra, corners with ten VHf6V4Si2 cuboctahedra, edges with two equivalent SiHf6V2Si4 cuboctahedra, edges with four equivalent VHf6V4Si2 cuboctahedra, faces with eight VHf6Si6 cuboctahedra, and faces with ten SiHf6V4Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.71 Å) Si–Si bond lengths.