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DOE OSTI2020

Materials Data on Zr4In5Co2 by Materials Project

Zr4Co2In5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to four equivalent Co and six In atoms. There are two shorter (2.65 Å) and two longer (2.70 Å) Zr–Co bond lengths. There are a spread of Zr–In bond distances ranging from 3.17–3.29 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and eight In atoms. Both Zr–Co bond lengths are 2.59 Å. There are a spread of Zr–In bond distances ranging from 3.07–3.22 Å. Co is bonded in a 6-coordinate geometry to six Zr, one Co, and two In atoms. The Co–Co bond length is 2.60 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Co–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to six Zr, one Co, and five In atoms to form a mixture of distorted corner and face-sharing InZr6In5Co cuboctahedra. There are a spread of In–In bond distances ranging from 3.01–3.31 Å. In the second In site, In is bonded in a 12-coordinate geometry to six Zr, one Co, and five In atoms. There are a spread of In–In bond distances ranging from 2.98–3.37 Å. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Zr and six In atoms. Both In–In bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZr2Nb by Materials Project

SrZr2Nb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to ten Zr and four equivalent Nb atoms. There are four shorter (3.18 Å) and six longer (3.67 Å) Sr–Zr bond lengths. All Sr–Nb bond lengths are 3.18 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Zr atoms. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Sr, four equivalent Zr, and four equivalent Nb atoms. All Zr–Nb bond lengths are 3.18 Å. Nb is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.89 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.81 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2O by Materials Project

Ti2ZrO crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zr and four equivalent O atoms. Both Zr–Zr bond lengths are 3.03 Å. All Zr–O bond lengths are 2.38 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and twelve equivalent Ti atoms. There are four shorter (3.12 Å) and eight longer (3.18 Å) Zr–Ti bond lengths. Ti is bonded in a 2-coordinate geometry to three equivalent Zr and two equivalent O atoms. Both Ti–O bond lengths are 2.09 Å. O is bonded to two equivalent Zr and four equivalent Ti atoms to form a mixture of face and corner-sharing OZr2Ti4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Al3C by Materials Project

Zr5Al3C 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 8-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.81 Å. All Zr–Al bond lengths are 2.91 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Al and two equivalent C atoms. There are a spread of Zr–Al bond distances ranging from 2.90–3.17 Å. Both Zr–C bond lengths are 2.34 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5CuSn3 by Materials Project

Zr5CuSn3 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 two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.94 Å. All Zr–Sn bond lengths are 3.07 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing ZrCu2Sn5 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.73 Å. There are a spread of Zr–Sn bond distances ranging from 2.96–3.11 Å. Cu is bonded to six equivalent Zr atoms to form face-sharing CuZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Al3N by Materials Project

Zr5Al3N 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 2-coordinate geometry to five equivalent Al and two equivalent N atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.21 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Al atoms. Both Zr–Zr bond lengths are 2.84 Å. All Zr–Al bond lengths are 2.89 Å. Al is bonded in a 9-coordinate geometry to nine Zr atoms. N is bonded to six equivalent Zr atoms to form face-sharing NZr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pbcm 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 five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.16 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.21 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.43 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. Both Sn–Sn bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.19 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.94–3.32 Å. In the third 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 2.99–3.18 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Zr atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbZr3 by Materials Project

TbZr3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Tb is bonded to six equivalent Tb and six equivalent Zr atoms to form TbTb6Zr6 cuboctahedra that share corners with six equivalent TbTb6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve equivalent ZrTb3Zr9 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Tb–Tb bond lengths are 3.31 Å. All Tb–Zr bond lengths are 3.36 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent TbTb6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent TbTb6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Tb and nine Zr atoms to form ZrTb3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTb3Zr9 cuboctahedra, edges with six equivalent TbTb6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent TbTb6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn 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 ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.34 Å. In the second 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 2.93–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.20 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Zr and four equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.95–3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Sn2Sb)2 by Materials Project

Zr3(Sn2Sb)2 is Titanium Disilicide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six Sn and four equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.23 Å. There are a spread of Zr–Sb bond distances ranging from 3.01–3.24 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to eight Sn and two equivalent Sb atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.24 Å. Both Zr–Sb bond lengths are 3.01 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.26 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, one Sn, and four equivalent Sb atoms. There are a spread of Sn–Sb bond distances ranging from 3.05–3.24 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to five Zr, three equivalent Sn, and two equivalent Sb atoms. Both Sn–Sb bond lengths are 3.05 Å. Sb is bonded in a 10-coordinate geometry to five Zr and five Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.28 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.14–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.69 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are two shorter (3.10 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to nine Zr and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5FeSb3 by Materials Project

Zr5Sb3Fe 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 to two equivalent Fe and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing ZrFe2Sb5 pentagonal bipyramids. Both Zr–Fe bond lengths are 2.65 Å. There are a spread of Zr–Sb bond distances ranging from 2.98–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sb atoms. Both Zr–Zr bond lengths are 2.90 Å. All Zr–Sb bond lengths are 3.04 Å. Fe is bonded to six equivalent Zr atoms to form face-sharing FeZr6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZr3 by Materials Project

MgZr3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Zr atoms to form MgZr12 cuboctahedra that share corners with four equivalent MgZr12 cuboctahedra, corners with eight equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen equivalent ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. There are four shorter (3.15 Å) and eight longer (3.18 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Mg and eight equivalent Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with four equivalent ZrMg4Zr8 cuboctahedra, corners with eight equivalent MgZr12 cuboctahedra, edges with twenty-four ZrMg4Zr8 cuboctahedra, faces with six equivalent MgZr12 cuboctahedra, and faces with twelve ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.18 Å. In the second Zr site, Zr is bonded to four equivalent Mg and eight Zr atoms to form ZrMg4Zr8 cuboctahedra that share corners with twelve equivalent ZrMg4Zr8 cuboctahedra, edges with eight equivalent MgZr12 cuboctahedra, edges with sixteen ZrMg4Zr8 cuboctahedra, faces with four equivalent MgZr12 cuboctahedra, and faces with fourteen ZrMg4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ga3Cu by Materials Project

Zr2CuGa3 crystallizes in the monoclinic Cm 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 three equivalent Cu and nine Ga atoms. There are one shorter (3.05 Å) and two longer (3.07 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.18 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. There are two shorter (2.91 Å) and one longer (2.98 Å) Zr–Cu bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.90–3.27 Å. Cu is bonded in a 10-coordinate geometry to six Zr and four Ga atoms. There are a spread of Cu–Ga bond distances ranging from 2.40–2.64 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms. There are two shorter (2.52 Å) and one longer (2.84 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, two equivalent Cu, and two Ga atoms. The Ga–Ga bond length is 2.56 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Zr, one Cu, and three Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr3 by Materials Project

ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Th–Th bond lengths are 3.31 Å. All Th–Zr bond lengths are 3.44 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent ThTh6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent ThTh6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Th and nine Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr3 by Materials Project

ThZr3 is Copper-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded to four equivalent Th and eight equivalent Zr atoms to form ThTh4Zr8 cuboctahedra that share corners with four equivalent ThTh4Zr8 cuboctahedra, corners with eight equivalent ZrZr12 cuboctahedra, edges with twenty-four ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThTh4Zr8 cuboctahedra, and faces with ten ZrTh4Zr8 cuboctahedra. All Th–Th bond lengths are 3.28 Å. All Th–Zr bond lengths are 3.41 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with twelve equivalent ZrTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen ZrTh4Zr8 cuboctahedra, faces with four equivalent ThTh4Zr8 cuboctahedra, and faces with fourteen ZrTh4Zr8 cuboctahedra. There are four shorter (3.22 Å) and four longer (3.28 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with four equivalent ZrZr12 cuboctahedra, corners with eight equivalent ThTh4Zr8 cuboctahedra, edges with eight equivalent ThTh4Zr8 cuboctahedra, edges with sixteen equivalent ZrTh4Zr8 cuboctahedra, faces with two equivalent ThTh4Zr8 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. All Zr–Zr bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗