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DOE OSTI2020

Materials Data on ZrTiNb by Materials Project

TiNbZr crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to four equivalent Zr, two equivalent Ti, and two equivalent Nb atoms. All Zr–Zr bond lengths are 2.91 Å. Both Zr–Ti bond lengths are 3.09 Å. Both Zr–Nb bond lengths are 3.06 Å. Ti is bonded in a 8-coordinate geometry to two equivalent Zr, four equivalent Ti, and two equivalent Nb atoms. All Ti–Ti bond lengths are 2.91 Å. Both Ti–Nb bond lengths are 2.76 Å. Nb is bonded in a 12-coordinate geometry to two equivalent Zr and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2V3Fe by Materials Project

Zr2V3Fe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent V, and three equivalent Fe atoms. There are one shorter (3.07 Å) and three longer (3.18 Å) Zr–Zr bond lengths. There are three shorter (2.94 Å) and six longer (3.03 Å) Zr–V bond lengths. All Zr–Fe bond lengths are 3.06 Å. V is bonded to six equivalent Zr, four equivalent V, and two equivalent Fe atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent FeZr6V6 cuboctahedra, corners with fourteen equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent VZr6V4Fe2 cuboctahedra, faces with six equivalent FeZr6V6 cuboctahedra, and faces with twelve equivalent VZr6V4Fe2 cuboctahedra. All V–V bond lengths are 2.61 Å. Both V–Fe bond lengths are 2.53 Å. Fe is bonded to six equivalent Zr and six equivalent V atoms to form FeZr6V6 cuboctahedra that share corners with six equivalent FeZr6V6 cuboctahedra, corners with twelve equivalent VZr6V4Fe2 cuboctahedra, edges with six equivalent FeZr6V6 cuboctahedra, and faces with eighteen equivalent VZr6V4Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Zr8Ni15As16 by Materials Project

La4Zr8Ni15As16 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of La–As bond distances ranging from 3.03–3.12 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of La–As bond distances ranging from 3.06–3.47 Å. In the fourth La3+ site, La3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.02 Å) and four longer (3.11 Å) La–As bond lengths. There are eight inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with six NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, an edgeedge with one ZrAs5 square pyramid, edges with four NiAs4 tetrahedra, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.85 Å. In the second Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.82 Å. In the third Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with two equivalent ZrAs5 square pyramids, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.72–2.83 Å. In the fourth Zr2+ site, Zr2+ is bonded to six As3- atoms to form ZrAs6 octahedra that share corners with seven NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four ZrAs6 octahedra, edges with four NiAs4 tetrahedra, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one NiAs4 tetrahedra. There are a spread of Zr–As bond distances ranging from 2.73–2.84 Å. In the fifth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 square pyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with five NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Zr–As bond distances ranging from 2.74–2.83 Å. In the sixth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. In the seventh Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with five NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, edges with six NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Zr–As bond distances ranging from 2.71–2.82 Å. In the eighth Zr2+ site, Zr2+ is bonded to five As3- atoms to form distorted ZrAs5 trigonal bipyramids that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, an edgeedge with one ZrAs6 octahedra, edges with six NiAs4 tetrahedra, and edges with four ZrAs5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–45°. There are one shorter (2.74 Å) and four longer (2.80 Å) Zr–As bond lengths. There are fifteen inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with eight NiAs4 tetrahedra, an edgeedge with one ZrAs5 square pyramid, edges with two equivalent ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ni–As bond distances ranging from 2.39–2.44 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with seven NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent ZrAs5 square pyramids, an edgeedge with one ZrAs5 trigonal bipyramid, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with four ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with three ZrAs5 trigonal bipyramids, and a faceface with one ZrAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ni–As bond distances ranging from 2.40–2.43 Å. In the fifth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–58°. There are two shorter (2.44 Å) and two longer (2.46 Å) Ni–As bond lengths. In the sixth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.48 Å. In the seventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with eight NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–59°. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eighth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with two equivalent ZrAs6 octahedra, corners with ten NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, and edges with three NiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of Ni–As bond distances ranging from 2.44–2.46 Å. In the ninth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs5 square pyramid, corners with nine NiAs4 tetrahedra, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are three shorter (2.46 Å) and one longer (2.48 Å) Ni–As bond lengths. In the tenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.43–2.47 Å. In the eleventh Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with two equivalent ZrAs5 square pyramids, and an edgeedge with one NiAs4 tetrahedra. There are a spread of Ni–As bond distances ranging from 2.41–2.47 Å. In the twelfth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share corners with ten NiAs4 tetrahedra, a cornercorner with one ZrAs5 trigonal bipyramid, edges with two equivalent ZrAs6 octahedra, edges with three NiAs4 tetrahedra, and edges with two equivalent ZrAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.44–2.48 Å. In the thirteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.40–2.46 Å. In the fourteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with two equivalent ZrAs5 square pyramids, corners with nine NiAs4 tetrahedra, corners with two equivalent ZrAs5 trigonal bipyramids, edges with two equivalent NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Ni–As bond distances ranging from 2.39–2.46 Å. In the fifteenth Ni+1.33+ site, Ni+1.33+ is bonded to four As3- atoms to form NiAs4 tetrahedra that share a cornercorner with one ZrAs6 octahedra, corners with nine NiAs4 tetrahedra, corners with four ZrAs5 trigonal bipyramids, edges with four NiAs4 tetrahedra, and an edgeedge with one ZrAs5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ni–As bond distances ranging from 2.40–2.45 Å. There are sixteen inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the third As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to five Zr2+ and three Ni+1.33+ atoms. In the fifth As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the sixth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the seventh As3- site, As3- is bonded to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms to form distorted edge-sharing AsLa2Zr3Ni2 pentagonal bipyramids. In the eighth As3- site, As3- is bonded in a 7-coordinate geometry to two equivalent La3+, three Zr2+, and two Ni+1.33+ atoms. In the ninth As3- site, As3- is bonded in a 8-coordinate geometry to two equivalent La3+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrAlCu by Materials Project

CuZrAl crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Cu, and six equivalent Al atoms. There are two shorter (3.16 Å) and two longer (3.20 Å) Zr–Zr bond lengths. There are two shorter (3.01 Å) and four longer (3.07 Å) Zr–Cu bond lengths. There are two shorter (3.02 Å) and four longer (3.04 Å) Zr–Al bond lengths. Cu is bonded to six equivalent Zr, two equivalent Cu, and four equivalent Al atoms to form CuZr6Al4Cu2 cuboctahedra that share corners with eight equivalent AlZr6Al2Cu4 cuboctahedra, corners with ten equivalent CuZr6Al4Cu2 cuboctahedra, edges with six equivalent CuZr6Al4Cu2 cuboctahedra, faces with six equivalent CuZr6Al4Cu2 cuboctahedra, and faces with twelve equivalent AlZr6Al2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.58 Å. All Cu–Al bond lengths are 2.59 Å. Al is bonded to six equivalent Zr, four equivalent Cu, and two equivalent Al atoms to form distorted AlZr6Al2Cu4 cuboctahedra that share corners with eight equivalent CuZr6Al4Cu2 cuboctahedra, corners with ten equivalent AlZr6Al2Cu4 cuboctahedra, edges with six equivalent AlZr6Al2Cu4 cuboctahedra, faces with six equivalent AlZr6Al2Cu4 cuboctahedra, and faces with twelve equivalent CuZr6Al4Cu2 cuboctahedra. Both Al–Al bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2GaCo3 by Materials Project

Zr2Co3Ga crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, nine equivalent Co, and three equivalent Ga atoms. There are one shorter (2.94 Å) and three longer (3.09 Å) Zr–Zr bond lengths. There are three shorter (2.81 Å) and six longer (2.94 Å) Zr–Co bond lengths. All Zr–Ga bond lengths are 2.98 Å. Co is bonded to six equivalent Zr, four equivalent Co, and two equivalent Ga atoms to form distorted CoZr6Ga2Co4 cuboctahedra that share corners with four equivalent GaZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent CoZr6Ga2Co4 cuboctahedra, faces with six equivalent GaZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Ga2Co4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.63 Å) Co–Co bond lengths. Both Co–Ga bond lengths are 2.47 Å. Ga is bonded to six equivalent Zr and six equivalent Co atoms to form GaZr6Co6 cuboctahedra that share corners with twelve equivalent CoZr6Ga2Co4 cuboctahedra, edges with six equivalent GaZr6Co6 cuboctahedra, faces with two equivalent GaZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Ga2Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3CoSe6 by Materials Project

Zr3CoSe6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent CoSe6 octahedra and edges with six equivalent ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Zr–Se bond lengths are 2.72 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded to six equivalent Se2- atoms to form ZrSe6 octahedra that share corners with three equivalent CoSe6 octahedra, edges with six ZrSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are three shorter (2.72 Å) and three longer (2.73 Å) Zr–Se bond lengths. Co2+ is bonded to six equivalent Se2- atoms to form CoSe6 octahedra that share corners with twelve ZrSe6 octahedra and faces with two equivalent ZrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Co–Se bond lengths are 2.56 Å. Se2- is bonded in a rectangular see-saw-like geometry to three Zr+3.33+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2VCo3 by Materials Project

Zr2VCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Co atoms. There are one shorter (2.93 Å) and three longer (3.08 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.98 Å. There are three shorter (2.80 Å) and six longer (2.94 Å) Zr–Co bond lengths. V is bonded to six equivalent Zr and six equivalent Co atoms to form distorted VZr6Co6 cuboctahedra that share corners with six equivalent VZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent VZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6V2Co4 cuboctahedra. All V–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent V, and four equivalent Co atoms to form distorted CoZr6V2Co4 cuboctahedra that share corners with four equivalent VZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6V2Co4 cuboctahedra, edges with six equivalent CoZr6V2Co4 cuboctahedra, faces with six equivalent VZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6V2Co4 cuboctahedra. All Co–Co bond lengths are 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMnNi by Materials Project

ZrMnNi1.0 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Mn, and six equivalent Ni atoms. There are two shorter (3.05 Å) and two longer (3.08 Å) Zr–Zr bond lengths. There are two shorter (2.93 Å) and four longer (2.94 Å) Zr–Mn bond lengths. All Zr–Ni bond lengths are 2.94 Å. Mn is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Ni atoms to form distorted MnZr6Mn2Ni4 cuboctahedra that share corners with eight equivalent NiZr6Mn4Ni2 cuboctahedra, corners with ten equivalent MnZr6Mn2Ni4 cuboctahedra, edges with six equivalent MnZr6Mn2Ni4 cuboctahedra, faces with six equivalent MnZr6Mn2Ni4 cuboctahedra, and faces with twelve equivalent NiZr6Mn4Ni2 cuboctahedra. Both Mn–Mn bond lengths are 2.51 Å. All Mn–Ni bond lengths are 2.50 Å. Ni is bonded to six equivalent Zr, four equivalent Mn, and two equivalent Ni atoms to form NiZr6Mn4Ni2 cuboctahedra that share corners with eight equivalent MnZr6Mn2Ni4 cuboctahedra, corners with ten equivalent NiZr6Mn4Ni2 cuboctahedra, edges with six equivalent NiZr6Mn4Ni2 cuboctahedra, faces with six equivalent NiZr6Mn4Ni2 cuboctahedra, and faces with twelve equivalent MnZr6Mn2Ni4 cuboctahedra. Both Ni–Ni bond lengths are 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrSi6O17 by Materials Project

CaZrSi6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Ca and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Sn3 by Materials Project

Zr4Sn3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.92–3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to nine equivalent Sn atoms. There are three shorter (3.05 Å) and six longer (3.33 Å) Zr–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zr2Cu(OF2)6 by Materials Project

K2Zr2Cu(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and six F atoms. The K–O bond length is 3.15 Å. There are a spread of K–F bond distances ranging from 2.58–2.86 Å. Zr is bonded to seven F atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. Cu is bonded in an octahedral geometry to six O atoms. There is four shorter (1.82 Å) and two longer (2.12 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a single-bond geometry to one Cu atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a distorted water-like geometry to one K and one Zr atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu by Materials Project

Zr2Cu crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.78–3.12 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three equivalent Cu atoms. There are two shorter (2.70 Å) and one longer (3.08 Å) Zr–Cu bond lengths. Cu is bonded in a 9-coordinate geometry to eight Zr and one Cu atom. The Cu–Cu bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6BH42C12I13O12 by Materials Project

Zr6BC6H18(OI2)6(CH3OH)6I crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hydriodic acid molecules, eighteen methanol molecules, and three Zr6BC6H18(OI2)6 clusters. In each Zr6BC6H18(OI2)6 cluster, Zr is bonded in a distorted single-bond geometry to one B, one O, and four I atoms. The Zr–B bond length is 2.69 Å. The Zr–O bond length is 1.93 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Zr–I bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 150 degrees geometry to one Zr and one C atom. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Zr atoms. In the second I site, I is bonded in an L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3Cr by Materials Project

Zr2CrAl3 is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Al atoms. There are three shorter (3.21 Å) and one longer (3.29 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 3.09 Å. There are three shorter (3.03 Å) and six longer (3.12 Å) Zr–Al bond lengths. Cr is bonded to six equivalent Zr and six equivalent Al atoms to form CrZr6Al6 cuboctahedra that share corners with six equivalent CrZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent CrZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Cr2 cuboctahedra. All Cr–Al bond lengths are 2.62 Å. Al is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Al atoms to form AlZr6Al4Cr2 cuboctahedra that share corners with four equivalent CrZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Cr2 cuboctahedra, edges with six equivalent AlZr6Al4Cr2 cuboctahedra, faces with six equivalent CrZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Cr2 cuboctahedra. All Al–Al bond lengths are 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3S4 by Materials Project

Zr3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.63 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. All Zr–S bond lengths are 2.44 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to four Zr+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CrCo3 by Materials Project

Zr2CrCo3 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Cr, and nine equivalent Co atoms. There are one shorter (2.94 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.94 Å. There are three shorter (2.81 Å) and six longer (2.92 Å) Zr–Co bond lengths. Cr is bonded to six equivalent Zr and six equivalent Co atoms to form distorted CrZr6Co6 cuboctahedra that share corners with six equivalent CrZr6Co6 cuboctahedra, corners with twelve equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CrZr6Co6 cuboctahedra, and faces with eighteen equivalent CoZr6Cr2Co4 cuboctahedra. All Cr–Co bond lengths are 2.42 Å. Co is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Co atoms to form distorted CoZr6Cr2Co4 cuboctahedra that share corners with four equivalent CrZr6Co6 cuboctahedra, corners with fourteen equivalent CoZr6Cr2Co4 cuboctahedra, edges with six equivalent CoZr6Cr2Co4 cuboctahedra, faces with six equivalent CrZr6Co6 cuboctahedra, and faces with twelve equivalent CoZr6Cr2Co4 cuboctahedra. All Co–Co bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3Ni by Materials Project

Zr2NiAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Ni, and nine equivalent Al atoms. There are one shorter (3.13 Å) and three longer (3.21 Å) Zr–Zr bond lengths. All Zr–Ni bond lengths are 3.09 Å. There are three shorter (2.99 Å) and six longer (3.07 Å) Zr–Al bond lengths. Ni is bonded to six equivalent Zr and six equivalent Al atoms to form NiZr6Al6 cuboctahedra that share corners with six equivalent NiZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent NiZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Ni2 cuboctahedra. All Ni–Al bond lengths are 2.57 Å. Al is bonded to six equivalent Zr, two equivalent Ni, and four equivalent Al atoms to form distorted AlZr6Al4Ni2 cuboctahedra that share corners with four equivalent NiZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Ni2 cuboctahedra, edges with six equivalent AlZr6Al4Ni2 cuboctahedra, faces with six equivalent NiZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Ni2 cuboctahedra. All Al–Al bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3ZnCu2 by Materials Project

Zr3Cu2Zn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to eight equivalent Zr, four equivalent Cu, and two equivalent Zn atoms. There are four shorter (3.12 Å) and four longer (3.33 Å) Zr–Zr bond lengths. There are two shorter (2.87 Å) and two longer (2.99 Å) Zr–Cu bond lengths. Both Zr–Zn bond lengths are 3.00 Å. Cu is bonded in a 12-coordinate geometry to six equivalent Zr, three equivalent Cu, and three equivalent Zn atoms. All Cu–Cu bond lengths are 2.77 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to six equivalent Zr and six equivalent Cu atoms to form face-sharing ZnZr6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗