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DOE OSTI2020

Materials Data on Zr5Sb4 by Materials Project

Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb7 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.13 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb7 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. All Zr–Sb bond lengths are 3.12 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six equivalent Zr+2.40+ atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrRh by Materials Project

ZrRh crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to seven Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.70–3.22 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to seven Zr atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3C4 by Materials Project

Zr2Al3C4 crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two aluminum molecules and two AlZrC2 sheets oriented in the (0, 0, 1) direction. In each AlZrC2 sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent AlC6 octahedra, edges with three equivalent AlC6 octahedra, and edges with six equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.33 Å) and three longer (2.37 Å) Zr–C bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Zr–C bond lengths are 2.25 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six C4- atoms to form AlC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent CAl3C tetrahedra, edges with three equivalent ZrC6 octahedra, and edges with six equivalent AlC6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.13 Å) and three longer (2.34 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.09 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Al3+ and one C4- atom to form CAl3C tetrahedra that share corners with three equivalent AlC6 octahedra and corners with six equivalent CAl3C tetrahedra. The corner-sharing octahedral tilt angles are 53°. The C–C bond length is 1.31 Å. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra and edges with nine CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third C4- site, C4- is bonded to six Zr+3.50+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C4- site, C4- is bonded in a rectangular see-saw-like geometry to three equivalent Al3+ and one C4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIr by Materials Project

ZrIr crystallizes in the orthorhombic Cmcm 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 seven Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.71–3.24 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.73–2.90 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Ir site, Ir is bonded in a 7-coordinate geometry to seven Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Al3C5 by Materials Project

Zr3Al3C5 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two AlC sheets oriented in the (0, 0, 1) direction and two Zr3(AlC2)2 sheets oriented in the (0, 0, 1) direction. In each AlC sheet, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.91 Å. C4- is bonded in a trigonal planar geometry to three equivalent Al3+ atoms. In each Zr3(AlC2)2 sheet, there are two inequivalent Zr+3.67+ sites. In the first Zr+3.67+ site, Zr+3.67+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Zr–C bond lengths are 2.37 Å. In the second Zr+3.67+ site, Zr+3.67+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.29 Å) and three longer (2.59 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 3-coordinate geometry to three equivalent Zr+3.67+ and three equivalent Al3+ atoms. In the second C4- site, C4- is bonded to six Zr+3.67+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr9O20 by Materials Project

CeZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.22–2.48 Å. There are nine 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 2.10–2.49 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 2.10–2.48 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 2.09–2.48 Å. 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 2.08–2.49 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 2.10–2.50 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 2.10–2.47 Å. 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 2.09–2.47 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 2.09–2.47 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 2.09–2.50 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. 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 one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. 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 to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with ten OCeZr3 tetrahedra and edges with four OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with ten OZr4 tetrahedra and edges with four OCeZr3 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 in a 4-coordinate geometry to four Zr4+ atoms. In the ninth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with ten OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with eleven OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with twelve OZr4 tetrahedra and edges with four OCeZr3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with thirteen OZr4 tetrahedra and edges with five OCeZr3 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 to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with eleven OZr4 tetrahedra and edges with six OCeZr3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCeZr3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded to one Ce4+ and three Zr4+ atoms to form distorted OCeZr3 tetrahedra that share corners with nine OZr4 tetrahedra and edges with five OCeZr3 tetrahedra. In the twentieth 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 Li7Y7Zr9S32 by Materials Project

Li7Y7Zr9S32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four YS6 octahedra and corners with eight ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five YS6 octahedra and corners with seven ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six YS6 octahedra and corners with six ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.76 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four LiS4 tetrahedra and edges with six ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.72–2.76 Å. In the third Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with five LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.76 Å. In the fourth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.74 Å. In the fifth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the sixth Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.70–2.75 Å. In the seventh Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with six LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Y–S bond distances ranging from 2.71–2.75 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the second Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.66 Å. In the third Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent YS6 octahedra, and edges with four ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.51–2.67 Å. In the fourth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the fifth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent LiS4 tetrahedra, edges with three YS6 octahedra, and edges with three ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. In the sixth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with five LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.49–2.63 Å. In the seventh Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.62 Å. In the eighth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the ninth Zr4+ site, Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six LiS4 tetrahedra, edges with two ZrS6 octahedra, and edges with four YS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to one Li1+ and three Zr4+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to one Y3+ and two Zr4+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the tenth S2- site, S2- is bonded in a 3-coordinate geometry to two Y3+ and one Zr4+ atom. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the sixteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twentieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-third S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the twenty-ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Y3+, and one Zr4+ atom. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms. In the thirty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Y3+, and two Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Co2Si3 by Materials Project

Zr3Co2Si3 crystallizes in the orthorhombic Cmcm 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 in a 6-coordinate geometry to six Si4- atoms. There are a spread of Zr–Si bond distances ranging from 2.75–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to five Si4- atoms to form ZrSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent ZrSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Zr–Si bond distances ranging from 2.71–3.04 Å. Co2+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent ZrSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent ZrSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.28–2.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to five Zr+2.67+, three equivalent Co2+, and one Si4- atom. The Si–Si bond length is 2.49 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Zr+2.67+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Pt7 by Materials Project

Zr6Pt7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pt, and eight Al atoms. All Zr–Zr bond lengths are 3.27 Å. All Zr–Pt bond lengths are 3.21 Å. There are four shorter (2.92 Å) and four longer (3.21 Å) Zr–Al bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Zr and eight Al atoms to form distorted PtZr4Al8 cuboctahedra that share corners with four equivalent PtZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pt4 tetrahedra, edges with four equivalent AlZr3Pt4 tetrahedra, and faces with eight equivalent PtZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 Å) Pt–Al bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pt–Al bond lengths are 2.59 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pt atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pt atoms to form distorted AlZr3Pt4 tetrahedra that share corners with six equivalent PtZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pt4 tetrahedra, edges with three equivalent PtZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pt4 tetrahedra, and faces with three equivalent AlZr3Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5S8 by Materials Project

Zr5S8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with three equivalent ZrS4 tetrahedra and edges with six equivalent ZrS6 octahedra. There are three shorter (2.54 Å) and three longer (2.74 Å) Zr–S bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to four equivalent S2- atoms to form corner-sharing ZrS4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. All Zr–S bond lengths are 2.46 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Zr+3.20+ atoms. In the second S2- site, S2- is bonded to four Zr+3.20+ atoms to form a mixture of distorted corner and edge-sharing SZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg14ZrB by Materials Project

Mg14ZrB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, faces with two equivalent ZrMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.21 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent ZrMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with six MgMg12 cuboctahedra, and faces with twelve MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.28 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, two equivalent Zr, and one B atom. There are two shorter (2.92 Å) and two longer (3.17 Å) Mg–Mg bond lengths. There are one shorter (3.15 Å) and one longer (3.19 Å) Mg–Zr bond lengths. The Mg–B bond length is 2.70 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form distorted MgMg12 cuboctahedra that share corners with four equivalent ZrMg10B2 cuboctahedra, corners with six equivalent MgMg12 cuboctahedra, edges with ten MgMg12 cuboctahedra, and faces with eight MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.94–3.43 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg, one Zr, and one B atom. There are a spread of Mg–Mg bond distances ranging from 3.01–3.35 Å. The Mg–Zr bond length is 3.09 Å. The Mg–B bond length is 2.96 Å. In the sixth Mg site, Mg is bonded to eleven Mg and one Zr atom to form MgMg11Zr cuboctahedra that share corners with six equivalent MgMg11Zr cuboctahedra, edges with two equivalent ZrMg10B2 cuboctahedra, edges with six MgMg12 cuboctahedra, a faceface with one ZrMg10B2 cuboctahedra, and faces with eight MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. The Mg–Zr bond length is 3.04 Å. In the seventh Mg site, Mg is bonded in a distorted single-bond geometry to nine Mg and one B atom. The Mg–B bond length is 2.90 Å. Zr is bonded to ten Mg and two equivalent B atoms to form distorted ZrMg10B2 cuboctahedra that share corners with six equivalent ZrMg10B2 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with four equivalent MgMg11Zr cuboctahedra, and faces with four MgMg12 cuboctahedra. Both Zr–B bond lengths are 3.04 Å. B is bonded in a 10-coordinate geometry to eight Mg and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Si2O5 by Materials Project

Zr2Si2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Zr–O bond lengths are 2.43 Å. In the second Zr site, Zr is bonded to twelve O atoms to form distorted ZrO12 cuboctahedra that share corners with four equivalent ZrO12 cuboctahedra, faces with four equivalent ZrO12 cuboctahedra, and faces with eight equivalent SiO5 square pyramids. There are eight shorter (2.48 Å) and four longer (2.75 Å) Zr–O bond lengths. Si is bonded to five O atoms to form distorted SiO5 square pyramids that share corners with five equivalent SiO5 square pyramids and faces with four equivalent ZrO12 cuboctahedra. There is one shorter (1.77 Å) and four longer (1.96 Å) Si–O bond length. There are two inequivalent O sites. In the first O site, O is bonded to four Zr and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing OZr4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. In the second O site, O is bonded in a linear geometry to four equivalent Zr and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Cu3(O8F7)2 by Materials Project

(ZrCuO3F7)2CuO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two CuO10 clusters and one ZrCuO3F7 framework. In each CuO10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. 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 distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.82 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the ZrCuO3F7 framework, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. Cu is bonded in a 3-coordinate geometry to three O and three F atoms. There are a spread of Cu–O bond distances ranging from 1.72–2.59 Å. There are a spread of Cu–F bond distances ranging from 1.87–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a linear geometry to one Zr and one Cu atom. In the sixth F site, F is bonded in a distorted water-like geometry to one Zr and one Cu atom. In the seventh F site, F is bonded in a single-bond geometry to one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Zr by Materials Project

KMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to twelve Mg atoms to form KMg12 cuboctahedra that share corners with four equivalent KMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Zr2 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with four equivalent MgK2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.34–3.55 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Zr atoms to form distorted MgK2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgK2Mg8Zr2 cuboctahedra, edges with four equivalent KMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent KMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgK2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.37 Å. There are one shorter (3.32 Å) and one longer (3.36 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. There are one shorter (2.99 Å) and one longer (3.02 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.17 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent K, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent KMg12 cuboctahedra, edges with eight equivalent MgK2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent KMg12 cuboctahedra, and faces with four equivalent MgK2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiCr4 by Materials Project

ZrTiCr4 is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to three equivalent Zr, one Ti, and twelve Cr atoms. All Zr–Zr bond lengths are 3.07 Å. The Zr–Ti bond length is 3.01 Å. There are three shorter (2.93 Å) and nine longer (2.94 Å) Zr–Cr bond lengths. Ti is bonded in a 10-coordinate geometry to one Zr, three equivalent Ti, and twelve Cr atoms. All Ti–Ti bond lengths are 3.02 Å. There are a spread of Ti–Cr bond distances ranging from 2.75–2.92 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Ti and six equivalent Cr atoms to form CrTi6Cr6 cuboctahedra that share corners with twelve equivalent CrZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrTi6Cr6 cuboctahedra, and faces with twenty CrZr6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.41 Å. In the second Cr site, Cr is bonded to six equivalent Zr and six equivalent Cr atoms to form CrZr6Cr6 cuboctahedra that share corners with twelve equivalent CrZr3Ti3Cr6 cuboctahedra, edges with six equivalent CrZr6Cr6 cuboctahedra, and faces with twenty CrTi6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.53 Å. In the third Cr site, Cr is bonded to three equivalent Zr, three equivalent Ti, and six Cr atoms to form CrZr3Ti3Cr6 cuboctahedra that share corners with eighteen CrTi6Cr6 cuboctahedra, edges with six equivalent CrZr3Ti3Cr6 cuboctahedra, and faces with eighteen CrTi6Cr6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.54 Å) Cr–Cr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al16Pd7 by Materials Project

Zr6Pd7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to four equivalent Zr, four equivalent Pd, and eight Al atoms. All Zr–Zr bond lengths are 3.29 Å. All Zr–Pd bond lengths are 3.21 Å. There are four shorter (2.93 Å) and four longer (3.20 Å) Zr–Al bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr and eight Al atoms to form distorted PdZr4Al8 cuboctahedra that share corners with four equivalent PdZr4Al8 cuboctahedra, corners with eight equivalent AlZr3Pd4 tetrahedra, edges with four equivalent AlZr3Pd4 tetrahedra, and faces with eight equivalent PdZr4Al8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.73 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Zr and three equivalent Pd atoms. In the second Al site, Al is bonded to three equivalent Zr and four Pd atoms to form distorted AlZr3Pd4 tetrahedra that share corners with six equivalent PdZr4Al8 cuboctahedra, corners with seven equivalent AlZr3Pd4 tetrahedra, edges with three equivalent PdZr4Al8 cuboctahedra, edges with three equivalent AlZr3Pd4 tetrahedra, and faces with three equivalent AlZr3Pd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Zr by Materials Project

NaMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.20–3.36 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.21–3.26 Å. There are one shorter (3.19 Å) and one longer (3.21 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. There are two shorter (3.06 Å) and two longer (3.34 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Zr atoms to form distorted MgNa2Mg8Zr2 cuboctahedra that share corners with twelve MgNa2Mg8Zr2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, edges with sixteen MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with fourteen MgNa2Mg8Zr2 cuboctahedra. Both Mg–Zr bond lengths are 3.16 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with twenty-four MgNa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with twelve MgNa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiMn4 by Materials Project

ZrTiMn4 is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to three equivalent Zr, one Ti, and twelve Mn atoms. All Zr–Zr bond lengths are 3.01 Å. The Zr–Ti bond length is 2.99 Å. There are a spread of Zr–Mn bond distances ranging from 2.85–2.97 Å. Ti is bonded in a 1-coordinate geometry to one Zr, three equivalent Ti, and twelve Mn atoms. All Ti–Ti bond lengths are 2.95 Å. There are a spread of Ti–Mn bond distances ranging from 2.77–2.84 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Zr, three equivalent Ti, and six Mn atoms to form a mixture of corner, edge, and face-sharing MnZr3Ti3Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.35–2.53 Å. In the second Mn site, Mn is bonded to six equivalent Zr and six equivalent Mn atoms to form MnZr6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnZr6Mn6 cuboctahedra, and faces with twenty MnTi6Mn6 cuboctahedra. In the third Mn site, Mn is bonded to six equivalent Ti and six equivalent Mn atoms to form MnTi6Mn6 cuboctahedra that share corners with twelve equivalent MnZr3Ti3Mn6 cuboctahedra, edges with six equivalent MnTi6Mn6 cuboctahedra, and faces with twenty MnZr6Mn6 cuboctahedra.

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