Materials Data on Ti13Si31Ni40 by Materials Project

Abstract

Ti13Ni40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to one Ti, six equivalent Ni, and six equivalent Si atoms. The Ti–Ti bond length is 2.70 Å. All Ti–Ni bond lengths are 2.75 Å. All Ti–Si bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to one Ti, nine Ni, and seven Si atoms. The Ti–Ti bond length is 3.07 Å. There are a spread of Ti–Ni bond distances ranging from 2.72–2.99 Å. There are a spread of Ti–Si bond distances ranging from 2.65–3.12 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to ten Ni and seven Si atoms. There are a spread of Ti–Ni bond distances ranging from 2.67–2.93 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.97 Å. In the fourth Ti site, Ti is bonded in a 7-coordinate geometry to nine Ni and six Si atoms. There are a spread of Ti–Ni bond distances ranging from 2.67–2.82 Å. There are two shorter (2.70 Å) and four longer (2.76 Å) Ti–Si bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti, two equivalent Ni, and six Si atoms to form distorted NiTi4Si6Ni2 cuboctahedra that share corners with six SiTi3Si2Ni7 cuboctahedra, faces with two equivalent NiTi4Si6Ni2 cuboctahedra, and faces with four SiTi3Si2Ni7 cuboctahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–Si bond distances ranging from 2.32–2.43 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Ti, four Ni, and four Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.70 Å. There are a spread of Ni–Si bond distances ranging from 2.26–2.36 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Ti, three Ni, and five Si atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Si bond distances ranging from 2.35–2.64 Å. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Si atoms. There are four shorter (2.55 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 6-coordinate geometry to four Ti, four equivalent Ni, and four Si atoms. All Ni–Ni bond lengths are 2.71 Å. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three Ti, four Ni, and five Si atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–Si bond distances ranging from 2.33–2.44 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Ti, three Ni, and six Si atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Si bond distances ranging from 2.36–2.66 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Si atoms. All Ni–Si bond lengths are 2.32 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to two equivalent Ti and eight Ni atoms. In the second Si site, Si is bonded to three Ti, seven Ni, and two equivalent Si atoms to form distorted SiTi3Si2Ni7 cuboctahedra that share corners with two equivalent NiTi4Si6Ni2 cuboctahedra, corners with two equivalent SiTi3Si2Ni7 cuboctahedra, a faceface with one NiTi4Si6Ni2 cuboctahedra, and faces with four SiTi3Si2Ni7 cuboctahedra. Both Si–Si bond lengths are 2.62 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and six Ni atoms. In the fourth Si site, Si is bonded to four Ti, six Ni, and two equivalent Si atoms to form SiTi4Si2Ni6 cuboctahedra that share corners with two equivalent NiTi4Si6Ni2 cuboctahedra, an edgeedge with one SiTi4Si2Ni6 cuboctahedra, faces with two equivalent NiTi4Si6Ni2 cuboctahedra, and faces with eight SiTi3Si2Ni7 cuboctahedra. Both Si–Si bond lengths are 2.49 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to three Ti, six Ni, and three Si atoms. The Si–Si bond length is 2.68 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Ti and six Ni atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ni atoms.