Materials Data on TmNi3Ge2 by Materials Project

Abstract

TmNi3Ge2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.05–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.88–3.05 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to eleven Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.08–3.30 Å. There are a spread of Tm–Ge bond distances ranging from 2.89–3.02 Å. In the third Tm site, Tm is bonded in a 12-coordinate geometry to nine Ni and six equivalent Ge atoms. There are six shorter (3.07 Å) and three longer (3.26 Å) Tm–Ni bond lengths. All Tm–Ge bond lengths are 2.97 Å. In the fourth Tm site, Tm is bonded in a 12-coordinate geometry to ten Ni and six Ge atoms. There are a spread of Tm–Ni bond distances ranging from 2.99–3.31 Å. There are a spread of Tm–Ge bond distances ranging from 2.93–3.00 Å. In the fifth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six Ge atoms. There are six shorter (3.18 Å) and six longer (3.22 Å) Tm–Ni bond lengths. There are three shorter (3.09 Å) and three longer (3.11 Å) Tm–Ge bond lengths. In the sixth Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni and six equivalent Ge atoms. There are a spread of Tm–Ni bond distances ranging from 3.07–3.40 Å. All Tm–Ge bond lengths are 2.97 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.56–2.60 Å. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are one shorter (2.59 Å) and four longer (2.75 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to four Tm, three Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.81 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, three Ni, and four Ge atoms. There are one shorter (2.55 Å) and two longer (2.77 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are one shorter (2.64 Å) and two longer (2.67 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.49 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to four Tm, four Ni, and four Ge atoms. There are two shorter (2.61 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.36–2.49 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. Both Ni–Ni bond lengths are 2.70 Å. There are two shorter (2.37 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the eighth Ni site, Ni is bonded to four Tm, four Ni, and four Ge atoms to form a mixture of distorted edge, face, and corner-sharing NiTm4Ni4Ge4 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Ni–Ge bond lengths. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five Tm, one Ni, and four Ge atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Ge bond distances ranging from 2.36–2.45 Å. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.45 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to three Tm, five Ni, and four Ge atoms. The Ni–Ni bond length is 2.55 Å. There are two shorter (2.39 Å) and two longer (2.46 Å) Ni–Ge bond lengths. In the twelfth Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, five Ni, and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.31–2.40 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Tm and seven Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to four Tm and five Ni atoms.