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DOE OSTI2020

Materials Data on LaZr9O20 by Materials Project

LaZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. La is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.43 Å. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.30 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.29 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.29 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one La and three Zr atoms to form a mixture of edge and corner-sharing OLaZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7N2O11 by Materials Project

Zr7O11N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form corner-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. There are two shorter (2.08 Å) and one longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.51 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, a cornercorner with one ZrNO6 pentagonal bipyramid, and an edgeedge with one ZrNO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. The Zr–N bond length is 2.19 Å. There are a spread of Zr–O bond distances ranging from 2.08–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.74 Å. In the seventh Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, a cornercorner with one ZrNO6 pentagonal bipyramid, and an edgeedge with one ZrNO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Zr–N bond length is 2.10 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.67 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra and edges with two ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The Zr–N bond length is 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.19 Å. There are a spread of Zr–O bond distances ranging from 2.10–2.31 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.21 Å. There are a spread of Zr–O bond distances ranging from 2.03–2.32 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.14 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.24 Å. There are a spread of Zr–O bond distances ranging from 2.08–2.30 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.19 Å) and one longer (2.31 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with eight OZr4 tetrahedra, and edges with two OZr4 tetrahedra. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with four OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with six OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five OZr4 tetrahedra, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdZr9O20 by Materials Project

NdZr9O20 is Fluorite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight O atoms. There are two shorter (2.38 Å) and six longer (2.39 Å) Nd–O bond lengths. There are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.26 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.21–2.27 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.28 Å. There are ten inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fourth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Nd and three Zr atoms to form a mixture of edge and corner-sharing ONdZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Co2O by Materials Project

Zr6Co2O crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr6Co2O sheet oriented in the (0, 0, 1) direction. there are six inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to two equivalent Co and two equivalent O atoms. Both Zr–Co bond lengths are 2.73 Å. Both Zr–O bond lengths are 2.18 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.65 Å. In the third Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.11 Å. In the fourth Zr site, Zr is bonded in a distorted single-bond geometry to two equivalent Co and one O atom. Both Zr–Co bond lengths are 2.63 Å. The Zr–O bond length is 2.07 Å. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.62 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Zr–Co bond lengths are 2.58 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. O is bonded to four Zr atoms to form corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTa(SiRu)2 by Materials Project

ZrTa(RuSi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.89–3.07 Å. There are four shorter (2.74 Å) and one longer (2.78 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Zr–Si bond distances ranging from 2.74–2.76 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.90–3.06 Å. There are four shorter (2.74 Å) and one longer (2.79 Å) Zr–Si bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Ta–Si bond distances ranging from 2.68–2.74 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.06 Å. There are four shorter (2.69 Å) and one longer (2.71 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.05 Å. There are a spread of Ta–Si bond distances ranging from 2.70–2.72 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–Ru bond lengths. There are two shorter (2.51 Å) and two longer (2.52 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ru–Ru bond lengths. There are a spread of Ru–Si bond distances ranging from 2.46–2.51 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.77 Å. There are three shorter (2.47 Å) and one longer (2.50 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.76 Å. There are a spread of Ru–Si bond distances ranging from 2.48–2.57 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.54 Å. In the sixth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.45–2.58 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Zr, two Ta, and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two Zr, one Ta, and six Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8Ni21 by Materials Project

Zr8Ni21 crystallizes in the triclinic P-1 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 thirteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.64–3.09 Å. In the second Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.60–2.80 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.65–2.90 Å. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.61–2.87 Å. There are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Zr and eight Ni atoms to form face-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.59 Å. In the second Ni site, Ni is bonded to five Zr and seven Ni atoms to form distorted NiZr5Ni7 cuboctahedra that share a cornercorner with one NiZr5Ni7 cuboctahedra, an edgeedge with one NiZr5Ni7 cuboctahedra, and faces with four NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.43–2.58 Å. In the third Ni site, Ni is bonded in a 5-coordinate geometry to five Zr and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.66–2.87 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to four Zr and six Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.70 Å. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to five Zr and seven Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.47–2.74 Å. In the sixth Ni site, Ni is bonded to five Zr and seven Ni atoms to form distorted NiZr5Ni7 cuboctahedra that share a cornercorner with one NiZr5Ni7 cuboctahedra, an edgeedge with one NiZr5Ni7 cuboctahedra, and faces with four NiZr4Ni8 cuboctahedra. There are three shorter (2.49 Å) and one longer (2.54 Å) Ni–Ni bond lengths. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to four Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.88 Å. In the eighth Ni site, Ni is bonded in a 12-coordinate geometry to five Zr and seven Ni atoms. There are one shorter (2.43 Å) and one longer (2.74 Å) Ni–Ni bond lengths. In the ninth Ni site, Ni is bonded in a 3-coordinate geometry to four Zr and six Ni atoms. In the tenth Ni site, Ni is bonded in a 12-coordinate geometry to four Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.46–2.84 Å. In the eleventh Ni site, Ni is bonded in a 12-coordinate geometry to four Zr and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Zr24O51 by Materials Project

Y2Zr24O51 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.16–2.42 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.09 Å) and four longer (2.37 Å) Y–O bond lengths. There are twenty-four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.33 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.42 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.10 Å) and four longer (2.44 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.46 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.09 Å) and four longer (2.45 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the tenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.45 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.27 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the seventeenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the eighteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the nineteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the twentieth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the twenty-first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the twenty-second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the twenty-third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the twenty-fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.43 Å. There are fifty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five OY2Zr2 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form distorted OY2Zr2 tetrahedra that share corners with fourteen OZr4 tetrahedra and edges with five OY2Zr2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fortieth O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OY2Zr2 tetrahedra. In the forty-first O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Zr4+ atoms to form OY2Zr2 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with six OY4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the forty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the fiftieth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the fifty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5(In2Rh)2 by Materials Project

Zr5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Zr–Rh bond lengths are 2.71 Å. There are a spread of Zr–In bond distances ranging from 3.11–3.16 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.85 Å) Zr–Rh bond lengths. There are a spread of Zr–In bond distances ranging from 3.15–3.26 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight In atoms. There are four shorter (3.11 Å) and four longer (3.19 Å) Zr–In bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. Both Rh–Zr bond lengths are 2.71 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–Zr bond distances ranging from 2.71–2.85 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Zr and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.08 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Zr, one Rh, and one In atom. The In–In bond length is 3.14 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.19 Å. Both In–In bond lengths are 3.42 Å. In the third In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. There are a spread of In–Zr bond distances ranging from 3.13–3.26 Å. The In–Rh bond length is 2.89 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Zr, two Rh, and three In atoms. Both In–Zr bond lengths are 3.13 Å. There are one shorter (3.14 Å) and two longer (3.42 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN4O2 octahedra, edges with three ZrN4O2 octahedra, and edges with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.11–2.17 Å. Both Zr–O bond lengths are 2.43 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN2O4 octahedra and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Zr–N bond distances ranging from 2.08–2.17 Å. Both Zr–O bond lengths are 2.47 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.58 Å. There are two shorter (2.21 Å) and one longer (2.37 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.16–2.45 Å. The Zr–O bond length is 2.77 Å. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are two shorter (2.23 Å) and one longer (2.45 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.15–2.34 Å. There are one shorter (2.28 Å) and one longer (2.68 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.10–2.41 Å. There are one shorter (2.29 Å) and one longer (2.70 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to five N3- and two O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent ZrN2O4 octahedra, edges with two equivalent ZrN4O2 octahedra, and edges with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zr–N bond distances ranging from 2.16–2.38 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are three shorter (2.14 Å) and two longer (2.40 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.76 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.17–2.34 Å. There are two shorter (2.22 Å) and one longer (2.51 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with two equivalent ZrN4O2 octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.09 Å) and one longer (2.21 Å) Zr–N bond lengths. There are two shorter (2.08 Å) and two longer (2.34 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.10–2.18 Å. Both Zr–O bond lengths are 2.39 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one OZr6 octahedra, corners with three NZr4 tetrahedra, and corners with two equivalent OZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to six Zr4+ atoms. In the sixth O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with four NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr6 octahedra, and edges with five NZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.18–2.71 Å. The Zr–O bond length is 2.19 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.17–2.33 Å. There are one shorter (2.19 Å) and one longer (2.45 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.19–2.35 Å. There are one shorter (2.18 Å) and one longer (2.47 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.31 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.17–2.33 Å. There are one shorter (2.20 Å) and one longer (2.49 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.19–2.37 Å. There are one shorter (2.20 Å) and one longer (2.50 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. Both Zr–O bond lengths are 2.29 Å. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.15 Å) and one longer (2.22 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.15–2.71 Å. There are a spread of Zr–O bond distances ranging from 2.22–2.31 Å. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. Both Zr–O bond lengths are 2.24 Å. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Zr–N bond distances ranging from 2.16–2.21 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Zr–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, edges with three NZr5 square pyramids, edges with two NZr4 tetrahedra, and an edgeedge with one NZr5 trigonal bipyramid. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 trigonal bipyramids that share corners with four NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, edges with four NZr5 square pyramids, and edges with two NZr4 tetrahedra. In the third N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, corners with three NZr4 tetrahedra, edges with three NZr5 square pyramids, edges with two NZr4 tetrahedra, and an edgeedge with one NZr5 trigonal bipyramid. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, corners with three NZr4 tetrahedra, edges with two NZr5 square pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with three NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, edges with four NZr5 square pyramids, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the sixth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with three NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, edges with four NZr5 square pyramids, and edges with two NZr4 tetrahedra. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 tetrahedra, a cornercorner with one NZr5 trigonal bipyramid, and edges with two NZr5 square pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 tetrahedra, and edges with two NZr5 square pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr5 square pyramid, and an edgeedge with one NZr5 trigonal bipyramid. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr5 square pyramid, and an edgeedge with one NZr5 trigonal bipyramid. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with six NZr4 tetrahedra, and edges with two NZr5 square pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share a cornercorner with one NZr5 square pyramid, corners with six NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, and edges with two NZr5 square pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al7Cu16H3 by Materials Project

Zr6Cu16Al7H3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to seven Cu, one Al, and two H atoms. There are a spread of Zr–Cu bond distances ranging from 2.91–2.95 Å. The Zr–Al bond length is 3.05 Å. There are one shorter (2.06 Å) and one longer (2.46 Å) Zr–H bond lengths. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to six Cu and two equivalent H atoms. There are four shorter (2.88 Å) and two longer (2.92 Å) Zr–Cu bond lengths. Both Zr–H bond lengths are 2.11 Å. In the third Zr site, Zr is bonded in a single-bond geometry to eight Cu and one H atom. There are six shorter (2.92 Å) and two longer (2.95 Å) Zr–Cu bond lengths. The Zr–H bond length is 2.13 Å. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.67–2.71 Å. All Cu–Al bond lengths are 2.45 Å. In the second Cu site, Cu is bonded in a 1-coordinate geometry to three Zr, six Cu, and four Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.63–2.88 Å. There are one shorter (2.49 Å) and three longer (2.65 Å) Cu–Al bond lengths. In the third Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. There are a spread of Cu–Cu bond distances ranging from 2.64–2.87 Å. There are a spread of Cu–Al bond distances ranging from 2.48–2.65 Å. In the fourth Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. The Cu–Cu bond length is 2.69 Å. There are a spread of Cu–Al bond distances ranging from 2.49–2.64 Å. In the fifth Cu site, Cu is bonded in a 7-coordinate geometry to three Zr, six Cu, and four Al atoms. Both Cu–Cu bond lengths are 2.65 Å. There are a spread of Cu–Al bond distances ranging from 2.48–2.65 Å. In the sixth Cu site, Cu is bonded in a distorted single-bond geometry to five Cu, three Al, and one H atom. Both Cu–Cu bond lengths are 2.61 Å. There are two shorter (2.47 Å) and one longer (2.49 Å) Cu–Al bond lengths. The Cu–H bond length is 1.79 Å. In the seventh Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. The Cu–Cu bond length is 2.69 Å. There are one shorter (2.45 Å) and two longer (2.46 Å) Cu–Al bond lengths. In the eighth Cu site, Cu is bonded in a 3-coordinate geometry to three Zr, six Cu, and three Al atoms. The Cu–Cu bond length is 2.66 Å. There are two shorter (2.44 Å) and one longer (2.45 Å) Cu–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to eight Cu atoms. In the third Al site, Al is bonded to four equivalent Zr and eight Cu atoms to form distorted AlZr4Cu8 cuboctahedra that share corners with four equivalent HZr3Cu tetrahedra and edges with two equivalent HZr5 square pyramids. In the fourth Al site, Al is bonded in a body-centered cubic geometry to eight Cu atoms. There are two inequivalent H sites. In the first H site, H is bonded to five Zr atoms to form distorted HZr5 square pyramids that share edges with two equivalent AlZr4Cu8 cuboctahedra and edges with two equivalent HZr3Cu tetrahedra. In the second H site, H is bonded to three Zr and one Cu atom to form HZr3Cu tetrahedra that share corners with two equivalent AlZr4Cu8 cuboctahedra, a cornercorner with one HZr3Cu tetrahedra, and an edgeedge with one HZr5 square pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrO2 by Materials Project

ZrO2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one ZrO2 sheet oriented in the (0, 0, 1) direction. there are twenty-four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.51 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.44 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.11 Å) and four longer (2.37 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.47 Å. In the tenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.50 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.40 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.03–2.51 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.41 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.44 Å. In the seventeenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.38 Å. In the eighteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.37 Å. In the nineteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.38 Å. In the twentieth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the twenty-first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.50 Å. In the twenty-second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the twenty-third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.55 Å. In the twenty-fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.34 Å. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiMn8 by Materials Project

Zr3TiMn8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. The Zr–Zr bond length is 3.09 Å. All Zr–Ti bond lengths are 2.98 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.88 Å. 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 3.01 Å. There are a spread of Zr–Mn bond distances ranging from 2.86–2.94 Å. In the third Zr site, Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. The Zr–Ti bond length is 3.00 Å. There are nine shorter (2.87 Å) and three longer (2.97 Å) Zr–Mn bond lengths. Ti is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms. There are a spread of Ti–Mn bond distances ranging from 2.85–2.88 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form MnZr3Ti3Mn6 cuboctahedra that share corners with twelve MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr3Ti3Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.48 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 MnZr4Ti2Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Ti3Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.52 Å. In the third Mn site, Mn is bonded to four Zr, two equivalent Ti, and six Mn atoms to form MnZr4Ti2Mn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.40 Å) and two longer (2.47 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to five Zr, one Ti, and six Mn atoms to form MnZr5TiMn6 cuboctahedra that share corners with eighteen MnZr3Ti3Mn6 cuboctahedra, edges with six MnZr5TiMn6 cuboctahedra, and faces with eighteen MnZr3Ti3Mn6 cuboctahedra. There are two shorter (2.38 Å) and two longer (2.49 Å) Mn–Mn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Mn8Si by Materials Project

Zr3Mn8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr, twelve Mn, and three equivalent Si atoms. The Zr–Zr bond length is 3.05 Å. There are a spread of Zr–Mn bond distances ranging from 2.77–2.86 Å. All Zr–Si bond lengths are 2.96 Å. 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 3.03 Å. There are a spread of Zr–Mn bond distances ranging from 2.84–2.92 Å. In the third Zr site, Zr is bonded in a 1-coordinate geometry to three equivalent Zr, twelve Mn, and one Si atom. There are a spread of Zr–Mn bond distances ranging from 2.82–3.00 Å. The Zr–Si bond length is 2.87 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, six Mn, and three equivalent Si atoms to form MnZr3Mn6Si3 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr3Mn6Si3 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.41 Å) and three longer (2.48 Å) Mn–Mn bond lengths. All Mn–Si bond lengths are 2.84 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn6Si2 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn6Si3 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr, six Mn, and two equivalent Si atoms to form MnZr4Mn6Si2 cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.36 Å) and two longer (2.49 Å) Mn–Mn bond lengths. Both Mn–Si bond lengths are 2.82 Å. In the fourth Mn site, Mn is bonded to five Zr, six Mn, and one Si atom to form MnZr5Mn6Si cuboctahedra that share corners with eighteen MnZr3Mn6Si3 cuboctahedra, edges with six MnZr5Mn6Si cuboctahedra, and faces with eighteen MnZr3Mn6Si3 cuboctahedra. There are two shorter (2.31 Å) and two longer (2.54 Å) Mn–Mn bond lengths. The Mn–Si bond length is 2.82 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa2Ni by Materials Project

ZrNiGa2 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 four Ni and nine Ga atoms. There are a spread of Zr–Ni bond distances ranging from 2.84–3.24 Å. There are a spread of Zr–Ga bond distances ranging from 2.83–3.13 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Ni and ten Ga atoms. There are one shorter (2.72 Å) and three longer (2.82 Å) Zr–Ni bond lengths. There are a spread of Zr–Ga bond distances ranging from 2.87–3.36 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.94 Å. There are four shorter (2.95 Å) and four longer (2.96 Å) Zr–Ga bond lengths. In the fourth Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Ni and eight Ga atoms. All Zr–Ni bond lengths are 2.71 Å. There are four shorter (2.96 Å) and four longer (3.06 Å) Zr–Ga bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.47–2.62 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Zr and eight Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.49–2.54 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Zr and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.44–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 3-coordinate geometry to four Zr, three Ni, and six Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Zr, three Ni, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.84 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Zr, three Ni, and three Ga atoms. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to five Zr, three Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ir2Os by Materials Project

Zr5OsIr2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Os and four Ir atoms. Both Zr–Os bond lengths are 2.82 Å. There are three shorter (2.83 Å) and one longer (2.84 Å) Zr–Ir bond lengths. In the second Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. There are one shorter (2.78 Å) and one longer (2.88 Å) Zr–Os bond lengths. There are one shorter (2.84 Å) and two longer (3.07 Å) Zr–Ir bond lengths. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. Both Zr–Os bond lengths are 2.82 Å. There are one shorter (2.90 Å) and two longer (3.07 Å) Zr–Ir bond lengths. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Os and three Ir atoms. Both Zr–Os bond lengths are 3.08 Å. There are a spread of Zr–Ir bond distances ranging from 2.80–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.80–3.06 Å. Os is bonded in a 9-coordinate geometry to nine Zr atoms. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Mn8Al by Materials Project

Zr3Mn8Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr, twelve Mn, and three equivalent Al atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Mn bond distances ranging from 2.82–2.87 Å. All Zr–Al bond lengths are 2.98 Å. 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 3.04 Å. There are a spread of Zr–Mn bond distances ranging from 2.85–2.94 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to three equivalent Zr, twelve Mn, and one Al atom. There are a spread of Zr–Mn bond distances ranging from 2.83–3.01 Å. The Zr–Al bond length is 2.92 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, six Mn, and three equivalent Al atoms to form MnZr3Mn6Al3 cuboctahedra that share corners with twelve MnZr4Mn6Al2 cuboctahedra, edges with six equivalent MnZr3Mn6Al3 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra. There are three shorter (2.44 Å) and three longer (2.49 Å) Mn–Mn bond lengths. All Mn–Al bond lengths are 2.85 Å. In the second Mn site, Mn is bonded to six Zr and six Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve MnZr4Mn6Al2 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnZr3Mn6Al3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded to four Zr, six Mn, and two equivalent Al atoms to form MnZr4Mn6Al2 cuboctahedra that share corners with eighteen MnZr3Mn6Al3 cuboctahedra, edges with six MnZr5Mn6Al cuboctahedra, and faces with eighteen MnZr3Mn6Al3 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.50 Å) Mn–Mn bond lengths. Both Mn–Al bond lengths are 2.85 Å. In the fourth Mn site, Mn is bonded to five Zr, six Mn, and one Al atom to form MnZr5Mn6Al cuboctahedra that share corners with eighteen MnZr3Mn6Al3 cuboctahedra, edges with six MnZr5Mn6Al cuboctahedra, and faces with eighteen MnZr3Mn6Al3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.53 Å) Mn–Mn bond lengths. The Mn–Al bond length is 2.85 Å. Al is bonded in a 4-coordinate geometry to four Zr and twelve Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9S2 by Materials Project

Zr9S2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a bent 120 degrees geometry to two equivalent S atoms. Both Zr–S bond lengths are 2.67 Å. In the third Zr site, Zr is bonded in a bent 150 degrees geometry to one Zr and two equivalent S atoms. The Zr–Zr bond length is 3.14 Å. Both Zr–S bond lengths are 2.73 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Zr atoms. All Zr–Zr bond lengths are 3.02 Å. In the fifth Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zr and two equivalent S atoms. Both Zr–S bond lengths are 2.60 Å. S is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗