Materials Data on Mn4Si3Ni5 by Materials Project

Abstract

Mn4Ni5Si3 is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to four Mn, eight Ni, and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.77–2.89 Å. There are a spread of Mn–Ni bond distances ranging from 2.73–2.75 Å. There are a spread of Mn–Si bond distances ranging from 2.66–2.83 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to four Mn, seven Ni, and five Si atoms. There are one shorter (2.85 Å) and two longer (2.89 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.67–2.80 Å. There are a spread of Mn–Si bond distances ranging from 2.68–2.82 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to four Mn, seven Ni, and five Si atoms. There are one shorter (2.88 Å) and two longer (2.89 Å) Mn–Mn bond lengths. There are a spread of Mn–Ni bond distances ranging from 2.67–2.80 Å. There are a spread of Mn–Si bond distances ranging from 2.68–2.82 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn, eight Ni, and four Si atoms. Both Mn–Mn bond lengths are 2.89 Å. There are a spread of Mn–Ni bond distances ranging from 2.73–2.75 Å. There are a spread of Mn–Si bond distances ranging from 2.66–2.83 Å. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to four Mn, seven Ni, and five Si atoms. The Mn–Mn bond length is 2.85 Å. There are a spread of Mn–Ni bond distances ranging from 2.67–2.80 Å. There are a spread of Mn–Si bond distances ranging from 2.68–2.82 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mn, two equivalent Ni, and four Si atoms to form NiMn6Si4Ni2 cuboctahedra that share corners with four equivalent SiMn6SiNi5 cuboctahedra, corners with fourteen NiMn6Si4Ni2 cuboctahedra, edges with six NiMn6Si2Ni4 cuboctahedra, faces with eight NiMn6Si4Ni2 cuboctahedra, and faces with ten SiMn6SiNi5 cuboctahedra. There are one shorter (2.36 Å) and one longer (2.38 Å) Ni–Ni bond lengths. There are a spread of Ni–Si bond distances ranging from 2.28–2.43 Å. In the second Ni site, Ni is bonded to six Mn, four equivalent Ni, and two equivalent Si atoms to form NiMn6Si2Ni4 cuboctahedra that share corners with six SiMn6SiNi5 cuboctahedra, corners with twelve NiMn6Si4Ni2 cuboctahedra, edges with two equivalent NiMn6Si2Ni4 cuboctahedra, edges with four equivalent SiMn6Si2Ni4 cuboctahedra, faces with six equivalent SiMn6SiNi5 cuboctahedra, and faces with twelve NiMn6Si4Ni2 cuboctahedra. There are two shorter (2.30 Å) and two longer (2.41 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.26 Å. In the third Ni site, Ni is bonded to six Mn, four Ni, and two equivalent Si atoms to form NiMn6Si2Ni4 cuboctahedra that share corners with eight SiMn6SiNi5 cuboctahedra, corners with ten NiMn6Si4Ni2 cuboctahedra, edges with six NiMn6Si2Ni4 cuboctahedra, faces with eight SiMn6SiNi5 cuboctahedra, and faces with ten NiMn6Si4Ni2 cuboctahedra. There are one shorter (2.33 Å) and one longer (2.41 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.31 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Mn, five Ni, and one Si atom to form SiMn6SiNi5 cuboctahedra that share corners with two equivalent SiMn6Si2Ni4 cuboctahedra, corners with ten NiMn6Si4Ni2 cuboctahedra, edges with six equivalent SiMn6SiNi5 cuboctahedra, faces with five SiMn6SiNi5 cuboctahedra, and faces with fifteen NiMn6Si4Ni2 cuboctahedra. The Si–Si bond length is 2.49 Å. In the second Si site, Si is bonded to six Mn, four equivalent Ni, and two equivalent Si atoms to form SiMn6Si2Ni4 cuboctahedra that share corners with eight SiMn6SiNi5 cuboctahedra, corners with ten NiMn6Si2Ni4 cuboctahedra, edges with two equivalent SiMn6Si2Ni4 cuboctahedra, edges with four equivalent NiMn6Si2Ni4 cuboctahedra, faces with six equivalent SiMn6SiNi5 cuboctahedra, and faces with twelve NiMn6Si4Ni2 cuboctahedra.