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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrGeSb by Materials Project

ZrGeSb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent Sb atoms. All Zr–Ge bond lengths are 2.90 Å. There are four shorter (2.98 Å) and one longer (3.15 Å) Zr–Sb bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.72 Å. Sb is bonded in a 5-coordinate geometry to five equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4GeSb7 by Materials Project

Zr4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.21 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.13 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.32 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.82 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Zr4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5GeSb3 by Materials Project

Zr5GeSb3 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 Ge and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing ZrGe2Sb5 pentagonal bipyramids. Both Zr–Ge bond lengths are 2.74 Å. There are a spread of Zr–Sb bond distances ranging from 2.97–3.15 Å. Ge is bonded to six equivalent Zr atoms to form face-sharing GeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗