DOI: 10.17188/1664231
title: Materials Data on HfNbSi by Materials Project

description: Hf(Nb)Si crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Nb, and five Si atoms. There are a spread of Hf–Hf bond distances ranging from 3.25–3.33 Å. There are a spread of Hf–Nb bond distances ranging from 3.18–3.24 Å. There are a spread of Hf–Si bond distances ranging from 2.88–3.22 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Nb, and seven Si atoms. There are one shorter (3.15 Å) and two longer (3.33 Å) Hf–Hf bond lengths. There are a spread of Hf–Nb bond distances ranging from 3.04–3.18 Å. There are a spread of Hf–Si bond distances ranging from 3.07–3.19 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Nb, and seven Si atoms. There are one shorter (3.25 Å) and two longer (3.33 Å) Hf–Hf bond lengths. There are a spread of Hf–Nb bond distances ranging from 3.04–3.18 Å. There are a spread of Hf–Si bond distances ranging from 3.07–3.19 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Nb, and five Si atoms. There are one shorter (3.25 Å) and one longer (3.31 Å) Hf–Hf bond lengths. There are a spread of Hf–Nb bond distances ranging from 3.18–3.24 Å. There are a spread of Hf–Si bond distances ranging from 2.88–3.22 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five Nb, and seven Si atoms. The Hf–Hf bond length is 3.15 Å. There are a spread of Hf–Nb bond distances ranging from 3.04–3.18 Å. There are a spread of Hf–Si bond distances ranging from 3.07–3.19 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven Nb, and five Si atoms. The Hf–Hf bond length is 3.25 Å. There are a spread of Hf–Nb bond distances ranging from 3.18–3.24 Å. There are a spread of Hf–Si bond distances ranging from 2.88–3.22 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to six Hf, two equivalent Nb, and four Si atoms. Both Nb–Nb bond lengths are 2.80 Å. There are a spread of Nb–Si bond distances ranging from 2.58–2.78 Å. In the second Nb site, Nb is bonded to six Hf, four Nb, and two equivalent Si atoms to form distorted NbHf6Nb4Si2 cuboctahedra that share corners with four equivalent NbHf6Nb4Si2 cuboctahedra, edges with two equivalent NbHf6Nb4Si2 cuboctahedra, faces with four equivalent NbHf6Nb4Si2 cuboctahedra, and faces with four equivalent SiHf6Nb6 cuboctahedra. There are one shorter (2.73 Å) and one longer (2.79 Å) Nb–Nb bond lengths. There are one shorter (2.71 Å) and one longer (2.74 Å) Nb–Si bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded to six Hf and six Nb atoms to form SiHf6Nb6 cuboctahedra that share corners with four equivalent SiHf6Nb6 cuboctahedra, edges with two equivalent SiHf6Nb6 cuboctahedra, and faces with eight equivalent NbHf6Nb4Si2 cuboctahedra. In the second Si site, Si is bonded in a 10-coordinate geometry to six Hf, two equivalent Nb, and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 10-coordinate geometry to six Hf, two equivalent Nb, and two equivalent Si atoms.