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DOE OSTI2020

Materials Data on Zr3Ni3Sb4 by Materials Project

Zr3Ni3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Zr2+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.16 Å) and four longer (3.17 Å) Zr–Sb bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Ni–Sb bond lengths are 2.55 Å. Sb3- is bonded in a 9-coordinate geometry to six equivalent Zr2+ and three equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNi2Sb by Materials Project

ZrNi2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Zr–Ni bond lengths are 2.74 Å. All Zr–Sb bond lengths are 3.16 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Zr and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.74 Å. Sb is bonded in a 8-coordinate geometry to six equivalent Zr and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNiSb by Materials Project

ZrNiSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr2+ is bonded in a 5-coordinate geometry to five equivalent Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.00 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 trigonal pyramids. There are a spread of Ni–Sb bond distances ranging from 2.52–2.63 Å. Sb3- is bonded in a 9-coordinate geometry to five equivalent Zr2+ and four equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3NiSb7 by Materials Project

Zr3NiSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.42 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.18 Å. In the third Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.16 Å. Ni2+ is bonded to six Sb2- atoms to form distorted edge-sharing NiSb6 octahedra. There are a spread of Ni–Sb bond distances ranging from 2.59–2.73 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third Sb2- site, Sb2- is bonded in a 3-coordinate geometry to three Zr4+ and one Ni2+ atom. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Zr4+ and two equivalent Ni2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Zr4+ and two equivalent Ni2+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the seventh Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Zr4+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNi2Sb by Materials Project

ZrNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Sb atoms. There are six shorter (2.76 Å) and two longer (2.87 Å) Zr–Ni bond lengths. All Zr–Sb bond lengths are 3.21 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Zr, one Ni, and three equivalent Sb atoms. The Ni–Ni bond length is 2.56 Å. All Ni–Sb bond lengths are 2.57 Å. Sb is bonded to six equivalent Zr and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing SbZr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5NiSb9 by Materials Project

Zr5NiSb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 3.05–3.12 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded in a 8-coordinate geometry to eight Sb+2.33- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.22 Å. Ni2+ is bonded in a rectangular see-saw-like geometry to four equivalent Sb+2.33- atoms. All Ni–Sb bond lengths are 2.54 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four Zr+3.80+, one Ni2+, and three equivalent Sb+2.33- atoms. There are one shorter (2.98 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6NiSb2 by Materials Project

Zr6NiSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sb atoms. Both Zr–Ni bond lengths are 2.64 Å. Both Zr–Sb bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Zr–Ni bond length is 3.15 Å. All Zr–Sb bond lengths are 3.01 Å. Ni is bonded in a 9-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗