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DOE OSTI2020

Materials Data on Zr2(CuSb)3 by Materials Project

Zr2(CuSb)3 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr2(CuSb)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.09 Å) and four longer (3.20 Å) Zr–Sb bond lengths. In the second Zr3+ site, Zr3+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Zr–Sb bond lengths are 3.04 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two equivalent Cu1+ and two equivalent Sb3- atoms to form a mixture of corner and edge-sharing CuCu2Sb2 tetrahedra. Both Cu–Cu bond lengths are 2.48 Å. Both Cu–Sb bond lengths are 2.64 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four equivalent Cu1+ atoms. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Zr3+ and four equivalent Cu1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr4CuSb7 by Materials Project

Zr4CuSb7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are four inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 9-coordinate geometry to nine Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.11 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.20 Å. In the third Zr+3.50+ site, Zr+3.50+ is bonded in a distorted pentagonal bipyramidal geometry to seven Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.09 Å. In the fourth Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Sb+2.14- atoms. There are a spread of Zr–Sb bond distances ranging from 2.99–3.12 Å. Cu1+ is bonded in a rectangular see-saw-like geometry to four Sb+2.14- atoms. There are two shorter (2.61 Å) and two longer (2.65 Å) Cu–Sb bond lengths. There are six inequivalent Sb+2.14- sites. In the first Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the second Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, one Cu1+, and three Sb+2.14- atoms. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Sb bond lengths. In the third Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fourth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the fifth Sb+2.14- site, Sb+2.14- is bonded in a 5-coordinate geometry to five Zr+3.50+ atoms. In the sixth Sb+2.14- site, Sb+2.14- is bonded in a 8-coordinate geometry to four Zr+3.50+, two equivalent Cu1+, and two equivalent Sb+2.14- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Zr5CuSb3 by Materials Project

Zr5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.06 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing ZrCu2Sb5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.72 Å. There are a spread of Zr–Sb bond distances ranging from 2.95–3.10 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗