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DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.09 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Sn bond distances ranging from 2.92–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to seven Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.27 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms. There are one shorter (3.14 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Zr and eight Sn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3SiMo8 by Materials Project

Zr3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are a spread of Zr–Mo bond distances ranging from 3.00–3.14 Å. All Zr–Si bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Zr–Mo bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Zr–Mo bond distances ranging from 3.12–3.15 Å. The Zr–Si bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Si atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with twelve MoZr4Si2Mo6 cuboctahedra, edges with six equivalent MoZr3Si3Mo6 cuboctahedra, and faces with twenty MoZr6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve MoZr5SiMo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with twenty MoZr3Si3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.72 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Si atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr5SiMo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Zr, six Mo, and one Si atom to form MoZr5SiMo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr4Si2Mo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.07 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZrIn by Materials Project

ZrIn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six equivalent Zr and six In atoms to form distorted ZrZr6In6 cuboctahedra that share corners with twelve ZrZr6In6 cuboctahedra, edges with twelve ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent ZrZr6In6 cuboctahedra, and faces with twelve InZr6In6 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–In bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to ten equivalent Zr and six In atoms to form distorted ZrZr10In6 cuboctahedra that share corners with ten InZr6In6 cuboctahedra, corners with twelve ZrZr6In6 cuboctahedra, edges with eight InZr6In6 cuboctahedra, edges with sixteen ZrZr6In6 cuboctahedra, faces with sixteen equivalent ZrZr10In6 cuboctahedra, and faces with eighteen InZr6In6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.24–6.47 Å. All Zr–In bond lengths are 3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with twelve InZr6In6 cuboctahedra, edges with twelve equivalent ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with twelve equivalent ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–Zr bond lengths are 3.17 Å. All In–In bond lengths are 3.24 Å. In the third In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3Co8Si by Materials Project

Zr3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are nine shorter (2.83 Å) and three longer (2.85 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and one Si atom. There are a spread of Zr–Co bond distances ranging from 2.71–3.04 Å. The Zr–Si bond length is 2.99 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and three equivalent Si atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.88 Å. All Zr–Si bond lengths are 2.85 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Zr, six Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. Both Co–Si bond lengths are 3.01 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Si atom to form a mixture of edge, face, and corner-sharing CoZr5Co6Si cuboctahedra. There are two shorter (2.40 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Si bond length is 2.50 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Si atoms to form CoZr3Co6Si3 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr3Co6Si3 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. All Co–Si bond lengths are 2.81 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. Si is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on PuZr by Materials Project

PuZr is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pu sites. In the first Pu site, Pu is bonded to six equivalent Pu and six equivalent Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with twelve PuPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, edges with twelve equivalent ZrPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with twelve equivalent ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. In the second Pu site, Pu is bonded to six equivalent Pu and six Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with five equivalent ZrPu6Zr10 cuboctahedra, corners with twelve PuPu6Zr6 cuboctahedra, edges with ten ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with fifteen ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. In the third Pu site, Pu is bonded to six equivalent Pu and six Zr atoms to form PuPu6Zr6 cuboctahedra that share corners with five equivalent ZrPu6Zr10 cuboctahedra, corners with twelve PuPu6Zr6 cuboctahedra, edges with ten ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, faces with six equivalent PuPu6Zr6 cuboctahedra, and faces with fifteen ZrPu6Zr6 cuboctahedra. All Pu–Pu bond lengths are 3.28 Å. All Pu–Zr bond lengths are 3.24 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Pu and six equivalent Zr atoms to form ZrPu6Zr6 cuboctahedra that share corners with twelve ZrPu6Zr6 cuboctahedra, edges with twelve PuPu6Zr6 cuboctahedra, edges with twelve ZrPu6Zr6 cuboctahedra, faces with six equivalent ZrPu6Zr6 cuboctahedra, and faces with twelve PuPu6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å. In the second Zr site, Zr is bonded to six Pu and ten equivalent Zr atoms to form ZrPu6Zr10 cuboctahedra that share corners with ten PuPu6Zr6 cuboctahedra, corners with twelve ZrPu6Zr6 cuboctahedra, edges with eight PuPu6Zr6 cuboctahedra, edges with sixteen ZrPu6Zr6 cuboctahedra, faces with sixteen equivalent ZrPu6Zr10 cuboctahedra, and faces with eighteen PuPu6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.28–6.55 Å.

36 MATERIALS SCIENCE↗
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Materials Data on MgZr by Materials Project

ZrMg is Copper-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six equivalent Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with twelve MgMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve equivalent ZrMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with twelve equivalent ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to six equivalent Mg and six Zr atoms to form MgMg6Zr6 cuboctahedra that share corners with five equivalent ZrMg6Zr10 cuboctahedra, corners with twelve MgMg6Zr6 cuboctahedra, edges with ten ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, faces with six equivalent MgMg6Zr6 cuboctahedra, and faces with fifteen ZrMg6Zr6 cuboctahedra. All Mg–Mg bond lengths are 3.07 Å. All Mg–Zr bond lengths are 3.28 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Mg and six equivalent Zr atoms to form ZrMg6Zr6 cuboctahedra that share corners with twelve ZrMg6Zr6 cuboctahedra, edges with twelve MgMg6Zr6 cuboctahedra, edges with twelve ZrMg6Zr6 cuboctahedra, faces with six equivalent ZrMg6Zr6 cuboctahedra, and faces with twelve MgMg6Zr6 cuboctahedra. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to six Mg and ten equivalent Zr atoms to form ZrMg6Zr10 cuboctahedra that share corners with ten MgMg6Zr6 cuboctahedra, corners with twelve ZrMg6Zr6 cuboctahedra, edges with eight MgMg6Zr6 cuboctahedra, edges with sixteen ZrMg6Zr6 cuboctahedra, faces with sixteen equivalent ZrMg6Zr10 cuboctahedra, and faces with eighteen MgMg6Zr6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.07–6.13 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3AlCo8 by Materials Project

Zr3Co8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are nine shorter (2.85 Å) and three longer (2.89 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Co and one Al atom. There are a spread of Zr–Co bond distances ranging from 2.79–3.00 Å. The Zr–Al bond length is 2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co and three equivalent Al atoms. There are a spread of Zr–Co bond distances ranging from 2.74–2.89 Å. All Zr–Al bond lengths are 2.93 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four Zr, six Co, and two equivalent Al atoms to form a mixture of edge, face, and corner-sharing CoZr4Al2Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.46 Å. Both Co–Al bond lengths are 2.85 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Al atom to form a mixture of edge, face, and corner-sharing CoZr5AlCo6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.46 Å. The Co–Al bond length is 2.79 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Al atoms to form CoZr3Al3Co6 cuboctahedra that share corners with eighteen CoZr4Al2Co6 cuboctahedra, edges with six equivalent CoZr3Al3Co6 cuboctahedra, and faces with eighteen CoZr4Al2Co6 cuboctahedra. All Co–Al bond lengths are 2.84 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with eighteen CoZr3Al3Co6 cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with eighteen CoZr4Al2Co6 cuboctahedra. Al is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3Te by Materials Project

Zr3Te crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to seven Zr and two equivalent Te atoms. There are a spread of Zr–Zr bond distances ranging from 2.83–3.25 Å. Both Zr–Te bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to six equivalent Zr and three equivalent Te atoms. All Zr–Te bond lengths are 3.29 Å. In the third Zr site, Zr is bonded to six equivalent Zr and six equivalent Te atoms to form edge-sharing ZrZr6Te6 cuboctahedra. All Zr–Te bond lengths are 3.53 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Te site, Te is bonded in a hexagonal planar geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3NbAl12 by Materials Project

Zr3NbAl12 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.02 Å. In the second Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with nine AlZr4Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.00 Å. In the third Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr2Nb2Al8 cuboctahedra, a faceface with one NbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.03 Å. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent NbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlZr2Nb2Al8 cuboctahedra. There are a spread of Nb–Al bond distances ranging from 2.81–2.96 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.95 Å. In the second Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form distorted AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlZr2Nb2Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.82–2.96 Å. In the third Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Zr and eight Al atoms. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the fifth Al site, Al is bonded to four equivalent Nb and eight Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight AlNb4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr2Nb2Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with thirteen AlZr2Nb2Al8 cuboctahedra. All Al–Al bond lengths are 2.87 Å. In the sixth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with four equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.94 Å. In the seventh Al site, Al is bonded to two equivalent Zr, two equivalent Nb, and eight Al atoms to form AlZr2Nb2Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å. In the eighth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr2Nb2Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3GeMo8 by Materials Project

Zr3Mo8Ge is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Zr–Mo bond distances ranging from 3.14–3.16 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to twelve Mo and one Ge atom. There are a spread of Zr–Mo bond distances ranging from 3.13–3.20 Å. The Zr–Ge bond length is 3.22 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Ge atoms. There are a spread of Zr–Mo bond distances ranging from 3.07–3.14 Å. All Zr–Ge bond lengths are 3.26 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Ge atoms to form a mixture of corner, edge, and face-sharing MoZr4Ge2Mo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.66–2.70 Å. Both Mo–Ge bond lengths are 3.12 Å. In the second Mo site, Mo is bonded to five Zr, six Mo, and one Ge atom to form a mixture of corner, edge, and face-sharing MoZr5GeMo6 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.63–2.69 Å. The Mo–Ge bond length is 3.09 Å. In the third Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Ge atoms to form MoZr3Ge3Mo6 cuboctahedra that share corners with eighteen MoZr4Ge2Mo6 cuboctahedra, edges with six equivalent MoZr3Ge3Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. All Mo–Ge bond lengths are 3.14 Å. In the fourth Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with eighteen MoZr3Ge3Mo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with eighteen MoZr4Ge2Mo6 cuboctahedra. Ge is bonded in a 4-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr10Al6O by Materials Project

Zr10Al6O crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted single-bond geometry to five equivalent Al and one O atom. There are a spread of Zr–Al bond distances ranging from 2.87–3.12 Å. The Zr–O bond length is 2.37 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.79 Å. All Zr–Al bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. All Zr–Al bond lengths are 2.88 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. O is bonded in an octahedral geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Te6 by Materials Project

Zr5Te6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are four inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Zr–Te bond distances ranging from 2.90–3.04 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Zr–Te bond distances ranging from 2.85–3.06 Å. In the third Zr+2.40+ site, Zr+2.40+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are three shorter (2.93 Å) and three longer (2.98 Å) Zr–Te bond lengths. In the fourth Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge and corner-sharing ZrTe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Zr–Te bond lengths are 3.01 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted pentagonal planar geometry to five Zr+2.40+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Zr+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGe2Rh by Materials Project

ZrRhGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Rh and eight Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.25 Å. There are a spread of Zr–Ge bond distances ranging from 2.77–3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to six Rh and seven Ge atoms. There are a spread of Zr–Rh bond distances ranging from 3.11–3.29 Å. There are a spread of Zr–Ge bond distances ranging from 2.82–3.01 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Zr and six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.50–2.64 Å. In the second Rh site, Rh is bonded in a 12-coordinate geometry to four Zr and six Ge atoms. There are two shorter (2.55 Å) and four longer (2.61 Å) Rh–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Rh, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Rh atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Mn2Si3)2 by Materials Project

Zr3Mn4Si6 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.75–2.87 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.62–2.85 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.40–2.93 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.51 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.47 Å. There are six inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 6-coordinate geometry to one Zr+2.67+, four equivalent Mn2+, and one Si+2.67- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 10-coordinate geometry to six Zr+2.67+, two equivalent Mn2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to five Zr+2.67+ and four Mn2+ atoms. In the fourth Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four Zr+2.67+ and five Mn2+ atoms. In the fifth Si+2.67- site, Si+2.67- is bonded in a 5-coordinate geometry to one Zr+2.67+ and six Mn2+ atoms. In the sixth Si+2.67- site, Si+2.67- is bonded in a 12-coordinate geometry to four Zr+2.67+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr5O12 by Materials Project

YZr5O12 is Fluorite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.40 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.38 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the second O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the third O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fourth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSe by Materials Project

ZrSe crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.68–2.75 Å. In the second Zr2+ site, Zr2+ is bonded to five Se2- atoms to form distorted corner-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.74–2.88 Å. In the third Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.70–3.12 Å. In the fourth Zr2+ site, Zr2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.66–2.76 Å. In the fifth Zr2+ site, Zr2+ is bonded in a square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.62–2.74 Å. In the sixth Zr2+ site, Zr2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.61–2.64 Å. In the seventh Zr2+ site, Zr2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.62–2.75 Å. In the eighth Zr2+ site, Zr2+ is bonded to six Se2- atoms to form corner-sharing ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 14–31°. There are a spread of Zr–Se bond distances ranging from 2.62–2.85 Å. In the ninth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.73–3.05 Å. In the tenth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.76–3.21 Å. In the eleventh Zr2+ site, Zr2+ is bonded to six Se2- atoms to form distorted ZrSe6 pentagonal pyramids that share corners with four equivalent ZrSe6 pentagonal pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.72–3.07 Å. In the twelfth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.65–3.05 Å. In the thirteenth Zr2+ site, Zr2+ is bonded to six Se2- atoms to form distorted ZrSe6 octahedra that share corners with four equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 pentagonal pyramids, and edges with six ZrSe5 square pyramids. The corner-sharing octahedra tilt angles range from 16–26°. There are a spread of Zr–Se bond distances ranging from 2.66–2.82 Å. In the fourteenth Zr2+ site, Zr2+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Zr–Se bond distances ranging from 2.73–3.05 Å. In the fifteenth Zr2+ site, Zr2+ is bonded to five Se2- atoms to form ZrSe5 square pyramids that share corners with four equivalent ZrSe5 square pyramids, edges with four equivalent ZrSe6 octahedra, edges with two equivalent ZrSe6 pentagonal pyramids, and edges with two equivalent ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.86 Å. In the sixteenth Zr2+ site, Zr2+ is bonded to five Se2- atoms to form ZrSe5 square pyramids that share corners with four equivalent ZrSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, edges with four equivalent ZrSe6 pentagonal pyramids, and edges with two equivalent ZrSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.78 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the second Se2- site, Se2- is bonded in a square co-planar geometry to four Zr2+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr2+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Zr2+ atoms. In the fifth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted corner-sharing SeZr6 pentagonal pyramids. In the sixth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Zr2+ atoms. In the seventh Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 pentagonal pyramids that share corners with five SeZr6 pentagonal pyramids and edges with four equivalent SeZr5 square pyramids. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the ninth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the tenth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 octahedra that share corners with four equivalent SeZr6 octahedra, edges with four equivalent SeZr6 octahedra, and edges with two equivalent SeZr5 square pyramids. The corner-sharing octahedra tilt angles range from 16–33°. In the eleventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Zr2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Zr2+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Zr2+ atoms to form distorted SeZr5 square pyramids that share corners with four equivalent SeZr5 square pyramids and edges with four equivalent SeZr6 pentagonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Zr2+ atoms. In the fifteenth Se2- site, Se2- is bonded to six Zr2+ atoms to form distorted SeZr6 octahedra that share corners with four equivalent SeZr6 octahedra, edges with four equivalent SeZr6 octahedra, and edges with two equivalent SeZr5 square pyramids. The corner-sharing octahedra tilt angles range from 25–27°. In the sixteenth Se2- site, Se2- is bonded to five Zr2+ atoms to form distorted SeZr5 square pyramids that share corners with four equivalent SeZr5 square pyramids and edges with four SeZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cr2F3 by Materials Project

Zr2Cr2F3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two F atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Zr–F bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are a spread of Zr–F bond distances ranging from 2.10–2.36 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to one Cr and three F atoms. The Zr–Cr bond length is 2.83 Å. There are one shorter (2.24 Å) and two longer (2.45 Å) Zr–F bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Cr–F bond lengths. In the second Cr site, Cr is bonded in a distorted single-bond geometry to one F atom. The Cr–F bond length is 2.14 Å. In the third Cr site, Cr is bonded in a distorted single-bond geometry to one Zr atom. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a distorted bent 150 degrees geometry to one Zr and one Cr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to two Zr and one Cr atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Zr and one Cr atom.

36 MATERIALS SCIENCE↗