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DOE OSTI2020

Materials Data on MnNi2Sn by Materials Project

Ni2MnSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sn atoms. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sn bond lengths are 3.02 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.62 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Ni8Sn3 by Materials Project

Mn5Ni8Sn3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.44–2.64 Å. All Mn–Sn bond lengths are 3.00 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.56 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Ni–Mn bond distances ranging from 2.44–2.59 Å. The Ni–Sn bond length is 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.63 Å. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Mn and eight Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ni4Sn by Materials Project

Mn3Ni4Sn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.47–2.78 Å. All Mn–Sn bond lengths are 3.00 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.54 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.69 Å. Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2NiSn by Materials Project

Mn2NiSn is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Ni, and six equivalent Sn atoms. All Mn–Mn bond lengths are 2.62 Å. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sn bond lengths are 3.02 Å. In the second Mn site, Mn is bonded to four equivalent Mn, six equivalent Ni, and four equivalent Sn atoms to form a mixture of distorted face and corner-sharing MnMn4Ni6Sn4 tetrahedra. All Mn–Ni bond lengths are 3.02 Å. All Mn–Sn bond lengths are 2.62 Å. Ni is bonded in a 8-coordinate geometry to ten Mn and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.62 Å. Sn is bonded in a 8-coordinate geometry to ten Mn and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Ni3Sn2 by Materials Project

Mn3Ni3Sn2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 5-coordinate geometry to three equivalent Mn, five Ni, and six Sn atoms. All Mn–Mn bond lengths are 2.64 Å. There are a spread of Mn–Ni bond distances ranging from 2.54–2.61 Å. There are three shorter (3.08 Å) and three longer (3.12 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a 7-coordinate geometry to one Mn, seven Ni, and six Sn atoms. The Mn–Mn bond length is 2.70 Å. There are a spread of Mn–Ni bond distances ranging from 2.65–2.68 Å. There are three shorter (2.99 Å) and three longer (3.01 Å) Mn–Sn bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to four Mn, six Ni, and four Sn atoms. There are three shorter (2.99 Å) and three longer (3.02 Å) Mn–Ni bond lengths. There are one shorter (2.67 Å) and three longer (2.69 Å) Mn–Sn bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.60 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and four Sn atoms. There are one shorter (2.66 Å) and three longer (2.69 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a 8-coordinate geometry to seven Mn and four Sn atoms. There are three shorter (2.59 Å) and one longer (2.63 Å) Ni–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine Mn and five Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Mn and seven Ni atoms.

36 MATERIALS SCIENCE↗