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DOE OSTI2020

Materials Data on Zr21Re25 by Materials Project

Zr21Re25 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Re atoms. There are a spread of Zr–Zr bond distances ranging from 3.11–3.26 Å. There are a spread of Zr–Re bond distances ranging from 3.05–3.21 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Re atoms. There are two shorter (2.90 Å) and two longer (2.99 Å) Zr–Re bond lengths. In the third Zr site, Zr is bonded in a 7-coordinate geometry to one Zr and seven Re atoms. There are a spread of Zr–Re bond distances ranging from 2.95–3.09 Å. In the fourth Zr site, Zr is bonded in a 7-coordinate geometry to eight Re atoms. There are a spread of Zr–Re bond distances ranging from 2.97–3.28 Å. There are six inequivalent Re sites. In the first Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with thirteen ReZr7Re5 cuboctahedra, edges with five ReZr6Re6 cuboctahedra, and faces with seventeen ReZr7Re5 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.62–2.68 Å. In the second Re site, Re is bonded to eight Zr and four Re atoms to form ReZr8Re4 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with two equivalent ReZr8Re4 cuboctahedra, and faces with fourteen ReZr7Re5 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.72 Å) Re–Re bond lengths. In the third Re site, Re is bonded to six equivalent Zr and six Re atoms to form a mixture of edge, face, and corner-sharing ReZr6Re6 cuboctahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Re–Re bond lengths. In the fourth Re site, Re is bonded to six equivalent Zr and six equivalent Re atoms to form ReZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr7Re5 cuboctahedra, edges with six equivalent ReZr7Re5 cuboctahedra, and faces with twenty ReZr6Re6 cuboctahedra. In the fifth Re site, Re is bonded to seven Zr and five Re atoms to form a mixture of distorted edge, face, and corner-sharing ReZr7Re5 cuboctahedra. There are one shorter (2.64 Å) and two longer (2.68 Å) Re–Re bond lengths. In the sixth Re site, Re is bonded to seven Zr and five Re atoms to form ReZr7Re5 cuboctahedra that share corners with eight ReZr7Re5 cuboctahedra, edges with four ReZr6Re6 cuboctahedra, and faces with sixteen ReZr7Re5 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZrCo6 by Materials Project

YZrCo6 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y and twelve Co atoms. All Y–Y bond lengths are 3.11 Å. There are a spread of Y–Co bond distances ranging from 2.83–3.12 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four Zr and twelve Co atoms. There are three shorter (3.12 Å) and one longer (3.39 Å) Y–Zr bond lengths. There are a spread of Y–Co bond distances ranging from 2.82–3.05 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to three equivalent Y, one Zr, and twelve Co atoms. The Y–Zr bond length is 3.38 Å. There are a spread of Y–Co bond distances ranging from 2.82–3.14 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Y and twelve Co atoms. There are a spread of Zr–Co bond distances ranging from 2.77–3.14 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two Y and eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.11 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.80–3.12 Å. There are ten inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoY3Zr3Co6 cuboctahedra. There are three shorter (2.39 Å) and three longer (2.40 Å) Co–Co bond lengths. In the second Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoY6Co6 cuboctahedra. All Co–Co bond lengths are 2.39 Å. In the third Co site, Co is bonded to six Y and six Co atoms to form CoY6Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY6Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. All Co–Co bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to three equivalent Y, three equivalent Zr, and six Co atoms to form CoY3Zr3Co6 cuboctahedra that share corners with eighteen CoZr3Co6 cuboctahedra, edges with six equivalent CoY3Zr3Co6 cuboctahedra, and faces with twenty CoZr3Co6 cuboctahedra. There are three shorter (2.49 Å) and three longer (2.51 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.44 Å. In the sixth Co site, Co is bonded to two equivalent Y, three Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoY2Zr3Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.43 Å. In the seventh Co site, Co is bonded to three Y, two equivalent Zr, and seven Co atoms to form a mixture of corner, edge, and face-sharing CoY3Zr2Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the eighth Co site, Co is bonded to one Y, four Zr, and seven Co atoms to form a mixture of distorted corner, edge, and face-sharing CoYZr4Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.43 Å. In the ninth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoY3Zr2Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra. In the tenth Co site, Co is bonded to three equivalent Zr and six Co atoms to form distorted CoZr3Co6 cuboctahedra that share corners with twenty-four CoZr3Co6 cuboctahedra, edges with twelve CoYZr4Co7 cuboctahedra, and faces with ten CoZr3Co6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr3Mn8 by Materials Project

CeZr3Mn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. There are one shorter (3.08 Å) and three longer (3.09 Å) Ce–Zr bond lengths. There are a spread of Ce–Mn bond distances ranging from 2.93–3.02 Å. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Ce, one Zr, and twelve Mn atoms. The Zr–Zr bond length is 3.03 Å. There are six shorter (2.98 Å) and six longer (2.99 Å) Zr–Mn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Mn atoms. All Zr–Zr bond lengths are 3.11 Å. There are a spread of Zr–Mn bond distances ranging from 2.87–2.98 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to one Ce, three equivalent Zr, and twelve Mn atoms. There are a spread of Zr–Mn bond distances ranging from 2.87–2.99 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Ce, three equivalent Zr, and six Mn atoms to form MnCe3Zr3Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnCe3Zr3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.54 Å) and three longer (2.55 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnCe2Zr4Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnCe3Zr3Mn6 cuboctahedra. There are three shorter (2.42 Å) and three longer (2.47 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to two equivalent Ce, four Zr, and six Mn atoms to form MnCe2Zr4Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to one Ce, five Zr, and six Mn atoms to form MnCeZr5Mn6 cuboctahedra that share corners with eighteen MnCe3Zr3Mn6 cuboctahedra, edges with six MnCeZr5Mn6 cuboctahedra, and faces with eighteen MnCe3Zr3Mn6 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na19Zr11S30 by Materials Project

Na19Zr11S30 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two NaS6 octahedra, corners with four ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Na–S bond distances ranging from 2.78–2.96 Å. In the second Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share a cornercorner with one NaS6 octahedra, corners with five ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Na–S bond distances ranging from 2.80–2.97 Å. In the third Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Na–S bond distances ranging from 2.81–2.98 Å. In the fourth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four ZrS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Na–S bond distances ranging from 2.76–2.96 Å. In the fifth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with two equivalent NaS6 octahedra, corners with four ZrS6 octahedra, edges with five ZrS6 octahedra, and edges with seven NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Na–S bond distances ranging from 2.75–2.94 Å. In the sixth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six ZrS6 octahedra, edges with four equivalent ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (2.90 Å) and four longer (2.93 Å) Na–S bond lengths. In the seventh Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are four shorter (2.81 Å) and two longer (2.82 Å) Na–S bond lengths. In the eighth Na1+ site, Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are two shorter (2.80 Å) and four longer (2.82 Å) Na–S bond lengths. There are four inequivalent Zr+3.73+ sites. In the first Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are four shorter (2.59 Å) and two longer (2.68 Å) Zr–S bond lengths. In the second Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with four ZrS6 octahedra, and edges with eight NaS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–S bond distances ranging from 2.57–2.66 Å. In the third Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with three ZrS6 octahedra, and edges with nine NaS6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the fourth Zr+3.73+ site, Zr+3.73+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six NaS6 octahedra, edges with six NaS6 octahedra, and edges with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.66 Å) and two longer (2.67 Å) Zr–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Na1+ and two Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the second S2- site, S2- is bonded to three Na1+ and three Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third S2- site, S2- is bonded to four Na1+ and two equivalent Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth S2- site, S2- is bonded to four Na1+ and two Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fifth S2- site, S2- is bonded to four Na1+ and two Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth S2- site, S2- is bonded to four Na1+ and two equivalent Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh S2- site, S2- is bonded to four Na1+ and two equivalent Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the eighth S2- site, S2- is bonded to four Na1+ and two equivalent Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the ninth S2- site, S2- is bonded to four Na1+ and two equivalent Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the tenth S2- site, S2- is bonded to three Na1+ and three Zr+3.73+ atoms to form a mixture of edge and corner-sharing SNa3Zr3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2Co by Materials Project

ZrCoGa2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to three Co and nine Ga atoms. There are two shorter (2.76 Å) and one longer (3.06 Å) Zr–Co bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.82–3.06 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Co and ten Ga atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.89 Å. There are a spread of Zr–Ga bond distances ranging from 2.85–3.34 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.89 Å. There are four shorter (2.90 Å) and four longer (3.01 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Co and eight Ga atoms. All Zr–Co bond lengths are 2.68 Å. There are four shorter (2.95 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.59 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.50–2.52 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.45–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Co, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–2.98 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Co, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.82 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Co, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Co, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Se by Materials Project

Zr2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.76 Å) and two longer (2.80 Å) Zr–Se bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.77 Å) and two longer (2.78 Å) Zr–Se bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.75 Å) and one longer (2.88 Å) Zr–Se bond lengths. In the fourth Zr site, Zr is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Zr–Se bond distances ranging from 2.82–2.98 Å. In the fifth Zr site, Zr is bonded to five Se atoms to form distorted edge-sharing ZrSe5 trigonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.75–2.78 Å. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Zr–Se bond distances ranging from 2.75–2.94 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Zr atoms to form distorted edge-sharing SeZr7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5P7Pd9 by Materials Project

Zr5Pd9P7 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 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.99–3.12 Å. There are a spread of Zr–P bond distances ranging from 2.62–2.84 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to six Pd and five P atoms. There are two shorter (3.01 Å) and four longer (3.03 Å) Zr–Pd bond lengths. There are one shorter (2.62 Å) and four longer (2.73 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to eight Pd and five P atoms. There are a spread of Zr–Pd bond distances ranging from 2.93–3.27 Å. There are three shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. There are five inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three Zr, three Pd, and three P atoms. There are one shorter (2.89 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are two shorter (2.53 Å) and one longer (2.56 Å) Pd–P bond lengths. In the second Pd site, Pd is bonded to six Zr, two equivalent Pd, and four P atoms to form distorted PdZr6P4Pd2 cuboctahedra that share corners with eight PdZr5P4Pd3 cuboctahedra and faces with four PdZr6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.92 Å. There are two shorter (2.47 Å) and two longer (2.51 Å) Pd–P bond lengths. In the third Pd site, Pd is bonded to five Zr, three Pd, and four P atoms to form distorted PdZr5P4Pd3 cuboctahedra that share corners with six PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr4P4Pd4 cuboctahedra, and faces with eight PdZr5P4Pd3 cuboctahedra. Both Pd–Pd bond lengths are 2.87 Å. There are a spread of Pd–P bond distances ranging from 2.49–2.55 Å. In the fourth Pd site, Pd is bonded to four Zr, four Pd, and four P atoms to form distorted PdZr4P4Pd4 cuboctahedra that share corners with four PdZr6P4Pd2 cuboctahedra, edges with two equivalent PdZr5P4Pd3 cuboctahedra, and faces with seven PdZr6P4Pd2 cuboctahedra. There are a spread of Pd–P bond distances ranging from 2.46–2.70 Å. In the fifth Pd site, Pd is bonded in a 12-coordinate geometry to four Zr, one Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.41–2.62 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Zr and six Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three Zr and six Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Zr and five Pd atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to four Zr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5ZrTe8 by Materials Project

Hf5ZrTe8 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Hf sites. In the first Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the second Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the third Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the fifth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–3.00 Å. In the sixth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the eighth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the ninth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.99 Å. In the tenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.98 Å. In the eleventh Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the twelfth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.86–2.99 Å. In the thirteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the fourteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with two HfTe6 octahedra, edges with two ZrTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Hf–Te bond distances ranging from 2.86–3.00 Å. In the fifteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the sixteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with eight HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the seventeenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.88–2.97 Å. In the eighteenth Hf site, Hf is bonded to six Te atoms to form distorted HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, an edgeedge with one ZrTe6 octahedra, edges with three HfTe6 octahedra, a faceface with one HfTe6 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. In the nineteenth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.97 Å. In the twentieth Hf site, Hf is bonded to six Te atoms to form HfTe6 octahedra that share a cornercorner with one ZrTe6 octahedra, corners with seven HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Hf–Te bond distances ranging from 2.87–2.99 Å. There are four inequivalent Zr sites. In the first Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the second Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.00 Å. In the third Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with three ZrTe6 octahedra, corners with five HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.89–2.99 Å. In the fourth Zr site, Zr is bonded to six Te atoms to form distorted ZrTe6 octahedra that share corners with two ZrTe6 octahedra, corners with six HfTe6 octahedra, edges with four HfTe6 octahedra, and faces with two HfTe6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Zr–Te bond distances ranging from 2.90–3.02 Å. There are thirty-two inequivalent Te sites. In the first Te site, Te is bonded in a distorted rectangular see-saw-like geometry to three Hf and one Zr atom. In the second Te site, Te is bonded in a distorted rectangular see-saw-like geometry to two Hf and two Zr atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the fifth Te site, Te is bonded to four Hf atoms to form distorted TeHf4 trigonal pyramids that share corners with two TeHf4Zr2 pentagonal pyramids, edges with three TeHf5Zr pentagonal pyramids, and an edgeedge with one TeHf4 trigonal pyramid. In the sixth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the seventh Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the eighth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four Hf atoms. In the ninth Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid, an edgeedge with one TeHf4 trigonal pyramid, and faces with two TeHf4Zr2 pentagonal pyramids. In the tenth Te site, Te is bonded to four Hf and two Zr atoms to form distorted face-sharing TeHf4Zr2 pentagonal pyramids. In the eleventh Te site, Te is bonded to five Hf and one Zr atom to form distorted TeHf5Zr pentagonal pyramids that share a cornercorner with one TeHf4 trigonal pyramid and faces with two TeHf4Zr2 pentagonal pyramids. In the twelfth Te site, Te is bonded to six Hf atoms to form distorted TeHf6 pentagonal pyramids that share edges with two TeHf4 trigonal pyramids and faces with two TeHf5Zr pentagonal pyramids. In the thirteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fourteenth Te site, Te is bonded in a 4-coordinate geometry to three Hf and one Zr atom. In the fifteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the sixteenth Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr4O9 by Materials Project

YZr4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with two ZrO7 pentagonal bipyramids and edges with four ZrO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.45 Å. There are four inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.48 Å. In the second Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.10–2.39 Å. In the third Zr+3.75+ site, Zr+3.75+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one ZrO7 pentagonal bipyramid, edges with two equivalent YO7 pentagonal bipyramids, and edges with two equivalent ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.14–2.29 Å. In the fourth Zr+3.75+ site, Zr+3.75+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.41 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Zr+3.75+ atoms to form distorted OYZr3 tetrahedra that share corners with ten OYZr3 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, and edges with four OZr4 tetrahedra. In the second O2- site, O2- is bonded to one Y3+ and three Zr+3.75+ atoms to form OYZr3 tetrahedra that share corners with eleven OYZr3 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with four OYZr3 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third O2- site, O2- is bonded to one Y3+ and three Zr+3.75+ atoms to form distorted OYZr3 tetrahedra that share corners with twelve OYZr3 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with three OYZr3 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Zr+3.75+ atoms to form distorted OZr4 tetrahedra that share corners with twelve OYZr3 tetrahedra, edges with three OYZr3 tetrahedra, and edges with two equivalent OZr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Zr+3.75+ atoms to form distorted OZr4 trigonal pyramids that share corners with twelve OYZr3 tetrahedra and edges with five OZr4 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+ and two Zr+3.75+ atoms. In the seventh O2- site, O2- is bonded to one Y3+ and three Zr+3.75+ atoms to form distorted OYZr3 tetrahedra that share corners with nine OYZr3 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, and edges with five OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to one Y3+ and three Zr+3.75+ atoms to form OYZr3 tetrahedra that share corners with eleven OYZr3 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with four OYZr3 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Y3+ and three Zr+3.75+ atoms to form distorted OYZr3 tetrahedra that share corners with nine OYZr3 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, and edges with five OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5Zr3(Ni4As3)4 by Materials Project

Y5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Y–Ni bond distances ranging from 3.04–3.33 Å. There are two shorter (2.96 Å) and four longer (3.02 Å) Y–As bond lengths. In the second Y site, Y is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Y–Ni bond distances ranging from 3.04–3.33 Å. There are two shorter (2.97 Å) and four longer (3.02 Å) Y–As bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are six shorter (3.22 Å) and three longer (3.23 Å) Y–Ni bond lengths. All Y–As bond lengths are 2.98 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–2.99 Å. There are one shorter (2.63 Å) and four longer (2.79 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.80–2.99 Å. There are one shorter (2.63 Å) and four longer (2.79 Å) Zr–As bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two Y, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.40 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.35–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, one Zr, and four As atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Y, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.51 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Y and three As atoms. All Ni–As bond lengths are 2.27 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four Y and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Y and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Y, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Y, one Zr, and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiZn8 by Materials Project

Zr3TiZn8 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 four Zr and twelve Zn atoms. All Zr–Zr bond lengths are 3.21 Å. There are nine shorter (3.05 Å) and three longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Zn atoms. The Zr–Ti bond length is 3.14 Å. There are a spread of Zr–Zn bond distances ranging from 3.03–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Zn atoms. All Zr–Ti bond lengths are 3.17 Å. There are a spread of Zr–Zn bond distances ranging from 2.99–3.07 Å. Ti is bonded in a 1-coordinate geometry to four Zr and twelve Zn atoms. There are three shorter (3.02 Å) and nine longer (3.05 Å) Ti–Zn bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Ti, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Ti2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.61 Å. In the second Zn site, Zn is bonded to five Zr, one Ti, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5TiZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.59–2.61 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Ti, and six Zn atoms to form ZnZr3Ti3Zn6 cuboctahedra that share corners with eighteen ZnZr4Ti2Zn6 cuboctahedra, edges with six equivalent ZnZr3Ti3Zn6 cuboctahedra, and faces with eighteen ZnZr4Ti2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Ti2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Ti2Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiFe8 by Materials Project

Fe8TiZr3 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 four Zr and twelve Fe atoms. There are three shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.90–2.92 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Fe atoms. The Zr–Ti bond length is 3.00 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Fe atoms. All Zr–Ti bond lengths are 3.02 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.91 Å. Ti is bonded in a 12-coordinate geometry to four Zr and twelve Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.88–2.90 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, two equivalent Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr4Ti2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.49 Å. In the second Fe site, Fe is bonded to five Zr, one Ti, and six Fe atoms to form a mixture of corner, edge, and face-sharing FeZr5TiFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.48 Å. In the third Fe site, Fe is bonded to three equivalent Zr, three equivalent Ti, and six Fe atoms to form FeZr3Ti3Fe6 cuboctahedra that share corners with eighteen FeZr4Ti2Fe6 cuboctahedra, edges with six equivalent FeZr3Ti3Fe6 cuboctahedra, and faces with eighteen FeZr4Ti2Fe6 cuboctahedra. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Ti2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Ti2Fe6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrFeSi2 by Materials Project

ZrFeSi2 crystallizes in the orthorhombic Cmce 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 four Fe and seven Si atoms. There are two shorter (3.01 Å) and two longer (3.04 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.69–2.88 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Fe and eight Si atoms. Both Zr–Fe bond lengths are 2.93 Å. There are a spread of Zr–Si bond distances ranging from 2.72–2.87 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.95 Å) and two longer (3.07 Å) Zr–Fe bond lengths. There are a spread of Zr–Si bond distances ranging from 2.77–2.90 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Zr and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.32–2.51 Å. In the second Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are a spread of Fe–Si bond distances ranging from 2.43–2.48 Å. In the third Fe site, Fe is bonded to four Zr, two equivalent Fe, and six Si atoms to form a mixture of distorted face, edge, and corner-sharing FeZr4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.57 Å. There are four shorter (2.41 Å) and two longer (2.46 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to four Zr and four Fe atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to three Zr, three Fe, and one Si atom. The Si–Si bond length is 2.36 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three equivalent Zr, three Fe, and one Si atom. In the fourth Si site, Si is bonded in a 12-coordinate geometry to four Zr, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to six Zr, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.57 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Zr and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5Zr3(Ni4As3)4 by Materials Project

Ho5Zr3(Ni4As3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.03–3.33 Å. There are two shorter (2.96 Å) and four longer (3.01 Å) Ho–As bond lengths. In the second Ho site, Ho is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Ho–Ni bond distances ranging from 3.03–3.33 Å. There are two shorter (2.95 Å) and four longer (3.01 Å) Ho–As bond lengths. In the third Ho site, Ho is bonded in a 6-coordinate geometry to nine Ni and six As atoms. There are six shorter (3.21 Å) and three longer (3.24 Å) Ho–Ni bond lengths. All Ho–As bond lengths are 2.97 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–2.98 Å. There are a spread of Zr–As bond distances ranging from 2.64–2.79 Å. In the second Zr site, Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.98 Å. There are one shorter (2.64 Å) and four longer (2.79 Å) Zr–As bond lengths. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two Ho, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.41 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Ho, two equivalent Zr, and four As atoms. There are two shorter (2.34 Å) and two longer (2.41 Å) Ni–As bond lengths. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, one Zr, and four As atoms. There are one shorter (2.34 Å) and three longer (2.42 Å) Ni–As bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.52 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to three Ho, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.52 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Ho and three As atoms. All Ni–As bond lengths are 2.26 Å. There are seven inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to four Ho and five Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Ho and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the fourth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the fifth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, two equivalent Zr, and five Ni atoms. In the sixth As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, one Zr, and six Ni atoms. In the seventh As site, As is bonded in a 9-coordinate geometry to two equivalent Ho, one Zr, and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3AlFe8 by Materials Project

Zr3Fe8Al 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 four Zr and twelve Fe atoms. There are three shorter (3.05 Å) and one longer (3.08 Å) Zr–Zr bond lengths. There are a spread of Zr–Fe bond distances ranging from 2.89–2.92 Å. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, twelve Fe, and one Al atom. There are a spread of Zr–Fe bond distances ranging from 2.85–3.00 Å. The Zr–Al bond length is 2.94 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, twelve Fe, and three equivalent Al atoms. There are a spread of Zr–Fe bond distances ranging from 2.80–2.91 Å. All Zr–Al bond lengths are 2.99 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four Zr, six Fe, and two equivalent Al atoms to form a mixture of corner, edge, and face-sharing FeZr4Al2Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.49 Å. Both Fe–Al bond lengths are 2.88 Å. In the second Fe site, Fe is bonded to five Zr, six Fe, and one Al atom to form a mixture of corner, edge, and face-sharing FeZr5AlFe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.48 Å. The Fe–Al bond length is 2.84 Å. In the third Fe site, Fe is bonded to three equivalent Zr, six Fe, and three equivalent Al atoms to form FeZr3Al3Fe6 cuboctahedra that share corners with eighteen FeZr4Al2Fe6 cuboctahedra, edges with six equivalent FeZr3Al3Fe6 cuboctahedra, and faces with eighteen FeZr4Al2Fe6 cuboctahedra. All Fe–Al bond lengths are 2.88 Å. In the fourth Fe site, Fe is bonded to six Zr and six Fe atoms to form FeZr6Fe6 cuboctahedra that share corners with eighteen FeZr4Al2Fe6 cuboctahedra, edges with six equivalent FeZr6Fe6 cuboctahedra, and faces with eighteen FeZr4Al2Fe6 cuboctahedra. Al is bonded in a 4-coordinate geometry to four Zr and twelve Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3NbZn8 by Materials Project

Zr3NbZn8 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 four Zr and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Zr–Zr bond lengths. There are three shorter (3.05 Å) and nine longer (3.07 Å) Zr–Zn bond lengths. In the second Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Nb, and twelve Zn atoms. The Zr–Nb bond length is 3.13 Å. There are a spread of Zr–Zn bond distances ranging from 3.04–3.11 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Nb, and twelve Zn atoms. All Zr–Nb bond lengths are 3.18 Å. There are three shorter (2.98 Å) and nine longer (3.05 Å) Zr–Zn bond lengths. Nb is bonded in a 4-coordinate geometry to four Zr and twelve Zn atoms. There are a spread of Nb–Zn bond distances ranging from 3.01–3.05 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Zr, two equivalent Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr4Nb2Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.56–2.62 Å. In the second Zn site, Zn is bonded to five Zr, one Nb, and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnZr5NbZn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.58–2.63 Å. In the third Zn site, Zn is bonded to three equivalent Zr, three equivalent Nb, and six Zn atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr3Nb3Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra. In the fourth Zn site, Zn is bonded to six Zr and six Zn atoms to form ZnZr6Zn6 cuboctahedra that share corners with eighteen ZnZr4Nb2Zn6 cuboctahedra, edges with six equivalent ZnZr6Zn6 cuboctahedra, and faces with eighteen ZnZr4Nb2Zn6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi(CrFe)2 by Materials Project

ZrTi(CrFe)2 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 6-coordinate geometry to three equivalent Zr, one Ti, five Cr, and seven Fe atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Zr–Zr bond lengths. The Zr–Ti bond length is 2.94 Å. There are a spread of Zr–Cr bond distances ranging from 2.90–2.97 Å. There are a spread of Zr–Fe bond distances ranging from 2.86–2.96 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, seven Cr, and five Fe atoms. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Cr bond distances ranging from 2.88–2.92 Å. There are a spread of Zr–Fe bond distances ranging from 2.89–2.93 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, seven Cr, and five Fe atoms. There are two shorter (2.99 Å) and one longer (3.00 Å) Ti–Ti bond lengths. There are a spread of Ti–Cr bond distances ranging from 2.86–2.91 Å. There are a spread of Ti–Fe bond distances ranging from 2.75–2.86 Å. In the second Ti site, Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, five Cr, and seven Fe atoms. There are a spread of Ti–Cr bond distances ranging from 2.73–2.90 Å. There are a spread of Ti–Fe bond distances ranging from 2.76–2.88 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Ti, two equivalent Cr, and four Fe atoms to form distorted CrTi6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr2Fe4 cuboctahedra, faces with eight CrZr6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.40 Å. There are a spread of Cr–Fe bond distances ranging from 2.40–2.42 Å. In the second Cr site, Cr is bonded to six Zr, two equivalent Cr, and four Fe atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, corners with eight FeZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr2Fe4 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with twelve FeZr3Ti3Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are three shorter (2.51 Å) and one longer (2.53 Å) Cr–Fe bond lengths. In the third Cr site, Cr is bonded to three Zr, three Ti, four Cr, and two equivalent Fe atoms to form distorted CrZr3Ti3Cr4Fe2 cuboctahedra that share corners with eight CrTi6Cr2Fe4 cuboctahedra, corners with ten FeZr3Ti3Cr2Fe4 cuboctahedra, edges with two equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, edges with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, faces with eight FeZr3Ti3Cr6 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra. There are one shorter (2.40 Å) and one longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.41 Å) and one longer (2.55 Å) Cr–Fe bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr, three Ti, and six Cr atoms to form FeZr3Ti3Cr6 cuboctahedra that share corners with four CrTi6Cr2Fe4 cuboctahedra, corners with fourteen FeZr3Ti3Cr6 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with four equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with fourteen CrTi6Cr2Fe4 cuboctahedra. In the second Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with eight FeZr3Ti3Cr6 cuboctahedra, corners with ten CrTi6Cr2Fe4 cuboctahedra, edges with two equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, edges with four equivalent CrZr3Ti3Cr4Fe2 cuboctahedra, faces with eight CrTi6Cr2Fe4 cuboctahedra, and faces with ten FeZr3Ti3Cr6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. In the third Fe site, Fe is bonded to three Zr, three Ti, two Cr, and four equivalent Fe atoms to form distorted FeZr3Ti3Cr2Fe4 cuboctahedra that share corners with six FeZr3Ti3Cr6 cuboctahedra, corners with twelve CrTi6Cr2Fe4 cuboctahedra, edges with six FeZr3Ti3Cr6 cuboctahedra, faces with eight equivalent FeZr3Ti3Cr2Fe4 cuboctahedra, and faces with ten CrTi6Cr2Fe4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2S by Materials Project

Zr2S crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four S atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Zr–S bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to five S atoms. There are four shorter (2.68 Å) and one longer (3.28 Å) Zr–S bond lengths. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.66 Å) and one longer (2.77 Å) Zr–S bond lengths. In the fourth Zr site, Zr is bonded in a T-shaped geometry to three S atoms. There are a spread of Zr–S bond distances ranging from 2.73–2.85 Å. In the fifth Zr site, Zr is bonded to five S atoms to form distorted edge-sharing ZrS5 trigonal bipyramids. There are one shorter (2.65 Å) and four longer (2.69 Å) Zr–S bond lengths. In the sixth Zr site, Zr is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Zr–S bond distances ranging from 2.63–2.99 Å. There are three inequivalent S sites. In the first S site, S is bonded to seven Zr atoms to form distorted edge-sharing SZr7 pentagonal bipyramids. In the second S site, S is bonded in a 8-coordinate geometry to eight Zr atoms. In the third S site, S is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗