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DOE OSTI2020

Materials Data on Na2ZrP2O11 by Materials Project

Na2ZrP2O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.95 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.17 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–34°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a water-like geometry to one Na and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Na atom. In the eighteenth O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the twentieth O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.28 Å) and one longer (1.35 Å) O–O bond length. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(NiP2)2 by Materials Project

Zr9(NiP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.79 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.72 Å. There are two shorter (2.72 Å) and two longer (2.80 Å) Zr–P bond lengths. In the third Zr site, Zr is bonded in a T-shaped geometry to one Ni and two equivalent P atoms. The Zr–Ni bond length is 2.70 Å. Both Zr–P bond lengths are 2.85 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Ni and four equivalent P atoms. Both Zr–Ni bond lengths are 2.85 Å. All Zr–P bond lengths are 2.75 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7Ni10 by Materials Project

Zr7Ni10 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–3.30 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 2.75–2.81 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.62–2.65 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.62–2.76 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 11-coordinate geometry to six Zr and two Ni atoms. There are one shorter (2.65 Å) and one longer (2.71 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to six Zr and two Ni atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and two Ni atoms. There are one shorter (2.68 Å) and one longer (2.73 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ni atoms. There are one shorter (2.65 Å) and one longer (2.77 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 11-coordinate geometry to seven Zr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CaZr2Si10HO26 by Materials Project

Na2CaZr2Si10HO26 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the second Na1+ site, Na1+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.20 Å) and one longer (2.42 Å) Na–O bond lengths. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.51 Å. There are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded to five O2- atoms to form ZrO5 square pyramids that share corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.18 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.21 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one ZrO5 square pyramid, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Zr+3.50+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr+3.50+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.50+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa2ZrSi2O9 by Materials Project

NaCa2ZrSi2O9 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.80 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.90 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ca–O bond distances ranging from 2.29–2.77 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.71 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.52 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one ZrO6 octahedra, corners with five SiO4 tetrahedra, and edges with two equivalent CaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Zr–O bond distances ranging from 1.98–2.26 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, a cornercorner with one ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two equivalent ZrO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with two equivalent CaO6 octahedra, corners with three ZrO6 octahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–67°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the sixth O site, O is bonded to two Na, one Ca, and one Zr atom to form distorted ONa2CaZr trigonal pyramids that share a cornercorner with one ONaCaZrSi trigonal pyramid and edges with two ONa2Ca2 tetrahedra. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ca, one Zr, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the eleventh O site, O is bonded to one Na, two Ca, and one Zr atom to form ONaCa2Zr tetrahedra that share corners with two equivalent ONa2Ca2 tetrahedra and edges with two ONaCaZrSi trigonal pyramids. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Ca, and two Zr atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one Si atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Zr, and one Si atom. In the seventeenth O site, O is bonded to one Na, one Ca, one Zr, and one Si atom to form distorted ONaCaZrSi trigonal pyramids that share corners with two equivalent ONa2Ca2 tetrahedra, a cornercorner with one ONa2CaZr trigonal pyramid, and an edgeedge with one ONaCa2Zr tetrahedra. In the eighteenth O site, O is bonded to two Na and two Ca atoms to form ONa2Ca2 tetrahedra that share corners with two equivalent ONaCa2Zr tetrahedra, corners with two equivalent ONaCaZrSi trigonal pyramids, and an edgeedge with one ONa2CaZr trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Sn by Materials Project

Zr2Sn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. Both Zr–Zr bond lengths are 3.31 Å. There are two shorter (3.02 Å) and two longer (3.25 Å) Zr–Sn bond lengths. In the second Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and four equivalent Sn atoms. There are one shorter (3.15 Å) and one longer (3.20 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 2.99–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six equivalent Sn atoms to form a mixture of distorted edge and face-sharing ZrZr6Sn6 cuboctahedra. There are two shorter (3.21 Å) and four longer (3.25 Å) Zr–Sn bond lengths. Sn is bonded in a 12-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZr3 by Materials Project

TmZr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to twelve Zr atoms to form TmZr12 cuboctahedra that share corners with six equivalent TmZr12 cuboctahedra, corners with twelve ZrTm4Zr8 cuboctahedra, edges with eighteen ZrTm4Zr8 cuboctahedra, faces with eight equivalent TmZr12 cuboctahedra, and faces with twelve ZrTm4Zr8 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.32 Å) Tm–Zr bond lengths. There are three inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å. In the second Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. Both Zr–Zr bond lengths are 3.20 Å. In the third Zr site, Zr is bonded to four equivalent Tm and eight Zr atoms to form ZrTm4Zr8 cuboctahedra that share corners with four equivalent TmZr12 cuboctahedra, corners with fourteen ZrTm4Zr8 cuboctahedra, edges with six equivalent TmZr12 cuboctahedra, edges with twelve ZrTm4Zr8 cuboctahedra, faces with four equivalent TmZr12 cuboctahedra, and faces with sixteen ZrTm4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.20–3.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9(CoP2)2 by Materials Project

Zr9(CoP2)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted hexagonal planar geometry to two equivalent Co and four equivalent P atoms. Both Zr–Co bond lengths are 2.68 Å. There are two shorter (2.74 Å) and two longer (2.78 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Co and four equivalent P atoms. Both Zr–Co bond lengths are 2.86 Å. All Zr–P bond lengths are 2.73 Å. In the third Zr site, Zr is bonded in a square co-planar geometry to four equivalent P atoms. All Zr–P bond lengths are 2.81 Å. In the fourth Zr site, Zr is bonded in a T-shaped geometry to one Co and two equivalent P atoms. The Zr–Co bond length is 2.65 Å. Both Zr–P bond lengths are 2.86 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.35 Å. P is bonded in a 9-coordinate geometry to eight Zr and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with six equivalent ZrNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZr2Ti2Ni8 cuboctahedra, faces with eight equivalent TiNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are six shorter (2.58 Å) and six longer (2.64 Å) Zr–Ni bond lengths. Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six NiZr2Ti2Ni8 cuboctahedra, corners with nine equivalent TiNi12 cuboctahedra, edges with twenty-one NiZr2Ti2Ni8 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, and faces with twelve NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.56–2.63 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the second Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZr2Ti2Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fourth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the fifth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the sixth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZr2Ti2Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZr2Ti2Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZr2Ti2Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three equivalent Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five equivalent TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three equivalent TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.64 Å. There are one shorter (2.56 Å) and two longer (2.58 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.46–2.70 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two equivalent Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with four equivalent TiNi12 cuboctahedra, corners with fourteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four equivalent TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two equivalent TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.58 Å. Both Ni–Ti bond lengths are 2.63 Å. All Ni–Ni bond lengths are 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmm2 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 six Zr and six Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.38 Å. There are a spread of Zr–Sn bond distances ranging from 3.12–3.41 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to four equivalent Zr and six Sn atoms. There are four shorter (3.11 Å) and two longer (3.27 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to four equivalent Zr and six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.08–3.27 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5In3Cu by Materials Project

Zr5CuIn3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the second Zr site, Zr is bonded to two equivalent Cu and five In atoms to form a mixture of distorted corner, edge, and face-sharing ZrIn5Cu2 pentagonal bipyramids. Both Zr–Cu bond lengths are 2.82 Å. There are a spread of Zr–In bond distances ranging from 2.98–3.14 Å. In the third Zr site, Zr is bonded in a 8-coordinate geometry to two equivalent Zr and six In atoms. Both Zr–Zr bond lengths are 2.99 Å. All Zr–In bond lengths are 3.15 Å. Cu is bonded to six Zr atoms to form distorted face-sharing CuZr6 octahedra. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to nine Zr atoms. In the second In site, In is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGeRu by Materials Project

ZrRuGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four Ru and five Ge atoms. There are two shorter (2.98 Å) and two longer (3.20 Å) Zr–Ru bond lengths. There are a spread of Zr–Ge bond distances ranging from 2.76–2.79 Å. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Zr–Ru bond distances ranging from 2.90–3.00 Å. There are four shorter (2.79 Å) and one longer (2.96 Å) Zr–Ge bond lengths. In the third Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Zr–Ru bond distances ranging from 2.98–3.23 Å. There are a spread of Zr–Ge bond distances ranging from 2.77–2.82 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to five Zr, one Ru, and four Ge atoms. The Ru–Ru bond length is 2.90 Å. There are a spread of Ru–Ge bond distances ranging from 2.52–2.62 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Zr, two equivalent Ru, and four Ge atoms. There are two shorter (2.56 Å) and two longer (2.64 Å) Ru–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr and three Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Zr and six Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16Zr9Ta7N7O41 by Materials Project

Ca16Zr9Ta7N7O41 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.50 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.49 Å. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.37 Å. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.80 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.89 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.65 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.39 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form corner-sharing ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. The Zr–N bond length is 2.06 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Zr–N bond length is 2.04 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are one shorter (2.09 Å) and one longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are one shorter (2.06 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.19 Å. In the eighth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrN2O4 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. The Zr–N bond length is 2.01 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. The Zr–N bond length is 2.00 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.21 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.00–2.32 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 2.00–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 2.03 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.15 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourth N3- site, N3- is bonded to two Ca2+ and two Zr4+ atoms to form distorted NCa2Zr2 tetrahedra that share corners with four OCa2Zr2 tetrahedra. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2ZrTa tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twentieth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Fe2F3 by Materials Project

Zr2Fe2F3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Zr2Fe2F3 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one Fe and four F atoms. The Zr–Fe bond length is 2.84 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.44 Å. In the second Zr site, Zr is bonded in a 3-coordinate geometry to one Fe and three F atoms. The Zr–Fe bond length is 2.68 Å. There are a spread of Zr–F bond distances ranging from 2.09–2.35 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three F atoms. There are one shorter (2.21 Å) and two longer (2.38 Å) Zr–F bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to one F atom. The Fe–F bond length is 1.97 Å. In the second Fe site, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 2.35 Å. In the third Fe site, Fe is bonded in a 3-coordinate geometry to three Zr atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Zr atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the third F site, F is bonded in a trigonal non-coplanar geometry to three Zr atoms. In the fourth F site, F is bonded in a 3-coordinate geometry to two Zr and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.09 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Sn bond distances ranging from 2.92–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to seven Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.27 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms. There are one shorter (3.14 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Zr and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3SiMo8 by Materials Project

Zr3Mo8Si 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 twelve Mo and three equivalent Si atoms. There are a spread of Zr–Mo bond distances ranging from 3.00–3.14 Å. All Zr–Si bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Zr–Mo bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Zr–Mo bond distances ranging from 3.12–3.15 Å. The Zr–Si bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Si atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with twelve MoZr4Si2Mo6 cuboctahedra, edges with six equivalent MoZr3Si3Mo6 cuboctahedra, and faces with twenty MoZr6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve MoZr5SiMo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with twenty MoZr3Si3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.72 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Si atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr5SiMo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Zr, six Mo, and one Si atom to form MoZr5SiMo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr4Si2Mo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.07 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrIn by Materials Project

ZrIn crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six equivalent Zr and six In atoms to form distorted ZrZr6In6 cuboctahedra that share corners with twelve ZrZr6In6 cuboctahedra, edges with twelve ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent ZrZr6In6 cuboctahedra, and faces with twelve InZr6In6 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–In bond lengths are 3.17 Å. In the second Zr site, Zr is bonded to ten equivalent Zr and six In atoms to form distorted ZrZr10In6 cuboctahedra that share corners with ten InZr6In6 cuboctahedra, corners with twelve ZrZr6In6 cuboctahedra, edges with eight InZr6In6 cuboctahedra, edges with sixteen ZrZr6In6 cuboctahedra, faces with sixteen equivalent ZrZr10In6 cuboctahedra, and faces with eighteen InZr6In6 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.24–6.47 Å. All Zr–In bond lengths are 3.17 Å. There are three inequivalent In sites. In the first In site, In is bonded to six equivalent Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with twelve InZr6In6 cuboctahedra, edges with twelve equivalent ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with twelve equivalent ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–Zr bond lengths are 3.17 Å. All In–In bond lengths are 3.24 Å. In the third In site, In is bonded to six Zr and six equivalent In atoms to form distorted InZr6In6 cuboctahedra that share corners with five equivalent ZrZr10In6 cuboctahedra, corners with twelve InZr6In6 cuboctahedra, edges with ten ZrZr6In6 cuboctahedra, edges with twelve InZr6In6 cuboctahedra, faces with six equivalent InZr6In6 cuboctahedra, and faces with fifteen ZrZr6In6 cuboctahedra. All In–In bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Co8Si by Materials Project

Zr3Co8Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Co atoms. There are nine shorter (2.83 Å) and three longer (2.85 Å) Zr–Co bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and one Si atom. There are a spread of Zr–Co bond distances ranging from 2.71–3.04 Å. The Zr–Si bond length is 2.99 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to twelve Co and three equivalent Si atoms. There are a spread of Zr–Co bond distances ranging from 2.70–2.88 Å. All Zr–Si bond lengths are 2.85 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to four Zr, six Co, and two equivalent Si atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.43 Å. Both Co–Si bond lengths are 3.01 Å. In the second Co site, Co is bonded to five Zr, six Co, and one Si atom to form a mixture of edge, face, and corner-sharing CoZr5Co6Si cuboctahedra. There are two shorter (2.40 Å) and four longer (2.43 Å) Co–Co bond lengths. The Co–Si bond length is 2.50 Å. In the third Co site, Co is bonded to three equivalent Zr, six Co, and three equivalent Si atoms to form CoZr3Co6Si3 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr3Co6Si3 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. All Co–Si bond lengths are 2.81 Å. In the fourth Co site, Co is bonded to six Zr and six Co atoms to form CoZr6Co6 cuboctahedra that share corners with twelve CoZr5Co6Si cuboctahedra, edges with six equivalent CoZr6Co6 cuboctahedra, and faces with nine equivalent CoZr5Co6Si cuboctahedra. Si is bonded in a 7-coordinate geometry to four Zr and twelve Co atoms.

36 MATERIALS SCIENCE↗