DOI: 10.17188/1733404
title: Materials Data on ZrTiNi by Materials Project

description: ZrTiNi crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.04–3.18 Å. There are a spread of Zr–Ti bond distances ranging from 3.02–3.10 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–3.19 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, seven Ti, and five Ni atoms. The Zr–Zr bond length is 3.50 Å. There are a spread of Zr–Ti bond distances ranging from 3.08–3.17 Å. There are a spread of Zr–Ni bond distances ranging from 2.81–3.14 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr, five Ti, and seven Ni atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.18 Å. There are a spread of Zr–Ti bond distances ranging from 3.02–3.10 Å. There are a spread of Zr–Ni bond distances ranging from 2.86–3.19 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Zr and six Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.69 Å. In the second Ti site, Ti is bonded to six Zr, four Ti, and two equivalent Ni atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent TiZr6Ti4Ni2 cuboctahedra, corners with ten NiZr6Ti4Ni2 cuboctahedra, edges with two equivalent TiZr6Ti4Ni2 cuboctahedra, edges with four equivalent NiZr6Ti2Ni4 cuboctahedra, faces with eight TiZr6Ti4Ni2 cuboctahedra, and faces with eight NiZr6Ti4Ni2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.55–2.69 Å. Both Ti–Ni bond lengths are 2.62 Å. In the third Ti site, Ti is bonded to six Zr, four Ti, and two equivalent Ni atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent TiZr6Ti4Ni2 cuboctahedra, corners with ten NiZr6Ti4Ni2 cuboctahedra, edges with two equivalent TiZr6Ti4Ni2 cuboctahedra, edges with four equivalent NiZr6Ti2Ni4 cuboctahedra, faces with eight TiZr6Ti4Ni2 cuboctahedra, and faces with eight NiZr6Ti4Ni2 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.67 Å) Ti–Ti bond lengths. Both Ti–Ni bond lengths are 2.61 Å. In the fourth Ti site, Ti is bonded to six Zr, four Ti, and two equivalent Ni atoms to form distorted TiZr6Ti4Ni2 cuboctahedra that share corners with four equivalent TiZr6Ti4Ni2 cuboctahedra, corners with twelve NiZr6Ti4Ni2 cuboctahedra, edges with two equivalent TiZr6Ti4Ni2 cuboctahedra, faces with eight TiZr6Ti4Ni2 cuboctahedra, and faces with ten NiZr6Ti4Ni2 cuboctahedra. Both Ti–Ni bond lengths are 2.60 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Zr, four Ti, and two Ni atoms to form distorted NiZr6Ti4Ni2 cuboctahedra that share corners with four NiZr6Ti2Ni4 cuboctahedra, corners with six TiZr6Ti4Ni2 cuboctahedra, edges with six equivalent NiZr6Ti4Ni2 cuboctahedra, faces with eight NiZr6Ti4Ni2 cuboctahedra, and faces with nine TiZr6Ti4Ni2 cuboctahedra. Both Ni–Ni bond lengths are 2.64 Å. In the second Ni site, Ni is bonded to six Zr, two equivalent Ti, and four Ni atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with eight NiZr6Ti4Ni2 cuboctahedra, corners with ten TiZr6Ti4Ni2 cuboctahedra, edges with two equivalent NiZr6Ti2Ni4 cuboctahedra, edges with four equivalent TiZr6Ti4Ni2 cuboctahedra, faces with four TiZr6Ti4Ni2 cuboctahedra, and faces with ten NiZr6Ti4Ni2 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.71 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six Zr, two equivalent Ti, and four Ni atoms to form distorted NiZr6Ti2Ni4 cuboctahedra that share corners with eight NiZr6Ti4Ni2 cuboctahedra, corners with ten TiZr6Ti4Ni2 cuboctahedra, edges with two equivalent NiZr6Ti2Ni4 cuboctahedra, edges with four equivalent TiZr6Ti4Ni2 cuboctahedra, faces with four TiZr6Ti4Ni2 cuboctahedra, and faces with ten NiZr6Ti4Ni2 cuboctahedra.