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DOE OSTI2020

Materials Data on Na2CaZr2Si10O27 by Materials Project

Na2CaZr2Si10O27 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.38 Å) and two longer (2.48 Å) Na–O bond lengths. Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and edges with two equivalent ZrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.44 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–51°. There is three shorter (1.63 Å) and one longer (1.68 Å) Si–O bond length. In the third Si site, Si is bonded to four O 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 Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one CaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is three shorter (1.62 Å) and one longer (1.66 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Zr and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project

Pr5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Pr–Ni bond distances ranging from 3.10–3.33 Å. There are two shorter (3.02 Å) and four longer (3.09 Å) Pr–As bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.25 Å) and six longer (3.28 Å) Pr–Ni bond lengths. All Pr–As bond lengths are 3.06 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–3.03 Å. There are one shorter (2.64 Å) and four longer (2.81 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Zr, and four As atoms. All Ni–As bond lengths are 2.37 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.44–2.54 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Pr and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Zr, and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(ZnGa)3 by Materials Project

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Zn and six Ga atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, edges with twelve GaZr4Zn6Ga2 cuboctahedra, faces with six equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with six GaZr4Zn6Ga2 cuboctahedra. There are a spread of Zr–Zn bond distances ranging from 2.87–2.92 Å. There are two shorter (2.86 Å) and four longer (2.87 Å) Zr–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent ZnZr4Zn4Ga4 cuboctahedra, corners with eight equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Ga8 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six GaZr4Zn6Ga2 cuboctahedra, and faces with eight ZnZr4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.87 Å. All Zn–Ga bond lengths are 2.86 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Ga atoms to form ZnZr4Ga8 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Ga8 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.92 Å) Zn–Ga bond lengths. In the third Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with sixteen GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with four equivalent GaZr4Zn6Ga2 cuboctahedra, and faces with ten ZnZr4Zn4Ga4 cuboctahedra. All Zn–Ga bond lengths are 2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr, six Zn, and two equivalent Ga atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent GaZr4Zn6Ga2 cuboctahedra, edges with four equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent GaZr4Zn4Ga4 cuboctahedra, corners with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZr(PO4)2 by Materials Project

NaZr(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first 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 2.61–2.95 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 2.34–2.65 Å. 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 2.06–2.15 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–31°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two 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 distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one P atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZrN3O11 by Materials Project

KZrN3O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.89–3.39 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are eleven inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one N atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one K and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr2Ge5HO16 by Materials Project

Na4Zr2Ge5HO16 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.29–2.57 Å. Zr+3.50+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.15 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. H1+ is bonded in an L-shaped geometry to two equivalent Na1+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Zr+3.50+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zr+3.50+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zr+3.50+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr(SiO3)6 by Materials Project

Na4Zr(SiO3)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first 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 2.30–2.98 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 2.26–2.91 Å. In the third 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 2.43–2.99 Å. In the fourth 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 2.49–2.89 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.74 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Na and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2ZrSi3O10 by Materials Project

Na2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.15 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Na atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zr and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrCu by Materials Project

CuCrZr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent Cr, and six equivalent Cu atoms. There are two shorter (3.08 Å) and two longer (3.09 Å) Zr–Zr bond lengths. There are two shorter (2.96 Å) and four longer (2.99 Å) Zr–Cr bond lengths. There are four shorter (2.83 Å) and two longer (3.10 Å) Zr–Cu bond lengths. Cr is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Cu atoms to form CrZr6Cr2Cu4 cuboctahedra that share corners with eight equivalent CuZr6Cr4Cu2 cuboctahedra, corners with ten equivalent CrZr6Cr2Cu4 cuboctahedra, edges with six equivalent CrZr6Cr2Cu4 cuboctahedra, faces with six equivalent CrZr6Cr2Cu4 cuboctahedra, and faces with twelve equivalent CuZr6Cr4Cu2 cuboctahedra. Both Cr–Cr bond lengths are 2.37 Å. All Cr–Cu bond lengths are 2.54 Å. Cu is bonded to six equivalent Zr, four equivalent Cr, and two equivalent Cu atoms to form CuZr6Cr4Cu2 cuboctahedra that share corners with eight equivalent CrZr6Cr2Cu4 cuboctahedra, corners with ten equivalent CuZr6Cr4Cu2 cuboctahedra, edges with six equivalent CuZr6Cr4Cu2 cuboctahedra, faces with six equivalent CuZr6Cr4Cu2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZr2PbO6 by Materials Project

CaZr2PbO6 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.23 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Zr–O bond distances ranging from 2.07–2.21 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of Zr–O bond distances ranging from 2.06–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of Zr–O bond distances ranging from 2.07–2.22 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.68 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.70 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.55–2.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zr4+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twentieth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Zr2 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom. In the twenty-third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Zr4+, and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSc2 by Materials Project

Sc2Zr is Magnesium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to seven Sc and five equivalent Zr atoms to form ScZr5Sc7 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with five equivalent ZrZr3Sc9 cuboctahedra, edges with thirteen ScZr5Sc7 cuboctahedra, faces with eight equivalent ZrZr3Sc9 cuboctahedra, and faces with twelve ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.21–3.35 Å. There are a spread of Sc–Zr bond distances ranging from 3.16–3.28 Å. In the second Sc site, Sc is bonded to eight Sc and four equivalent Zr atoms to form ScZr4Sc8 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with nine ScZr5Sc7 cuboctahedra, edges with nine equivalent ZrZr3Sc9 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.09–3.32 Å. There are two shorter (3.19 Å) and two longer (3.25 Å) Sc–Zr bond lengths. Zr is bonded to nine Sc and three equivalent Zr atoms to form ZrZr3Sc9 cuboctahedra that share corners with six equivalent ZrZr3Sc9 cuboctahedra, corners with twelve ScZr5Sc7 cuboctahedra, edges with four equivalent ZrZr3Sc9 cuboctahedra, edges with fourteen ScZr5Sc7 cuboctahedra, faces with six equivalent ZrZr3Sc9 cuboctahedra, and faces with fourteen ScZr5Sc7 cuboctahedra. There are one shorter (3.15 Å) and two longer (3.28 Å) Zr–Zr bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrS2O13 by Materials Project

ZrS2O11O2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two oxygen molecules and one ZrS2O11 cluster. In the ZrS2O11 cluster, Zr is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.88–2.81 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zr atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fourth O site, O is bonded in a water-like geometry to one Zr and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a water-like geometry to one Zr and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a single-bond geometry to one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zr8V3(P3O16)3 by Materials Project

Li4Zr8V3(P3O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO4 tetrahedra, corners with three PO4 tetrahedra, and edges with two ZrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.15 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.14 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.13 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.16 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two VO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zr–O bond distances ranging from 2.03–2.16 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one VO4 tetrahedra, corners with five PO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.21 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of V–O bond distances ranging from 1.72–1.75 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–40°. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–38°. There are a spread of V–O bond distances ranging from 1.71–1.75 Å. There are nine inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–33°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–40°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–40°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–39°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one V5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one V5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one V5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to one Zr4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zr4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Zr4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one V5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Zr3(Ni4As3)4 by Materials Project

Tm5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Tm–Ni bond distances ranging from 3.02–3.33 Å. There are two shorter (2.95 Å) and four longer (3.00 Å) Tm–As bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are six shorter (3.20 Å) and three longer (3.24 Å) Tm–Ni bond lengths. All Tm–As bond lengths are 2.96 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.82–2.97 Å. There are one shorter (2.65 Å) and four longer (2.78 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Zr, and four As atoms. There are two shorter (2.33 Å) and two longer (2.43 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.33–2.42 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Tm, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.38–2.51 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Tm and three equivalent As atoms. All Ni–As bond lengths are 2.25 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Tm and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Tm, two equivalent Zr, and five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZr2Pb by Materials Project

LiZr2Pb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Zr atoms to form distorted LiZr6 cuboctahedra that share corners with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, corners with twelve equivalent PbZr6 cuboctahedra, edges with six equivalent LiZr6 cuboctahedra, edges with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, and faces with two equivalent PbZr6 cuboctahedra. All Li–Zr bond lengths are 3.21 Å. Zr is bonded to three equivalent Li, six equivalent Zr, and three equivalent Pb atoms to form distorted ZrLi3Zr6Pb3 cuboctahedra that share corners with six equivalent LiZr6 cuboctahedra, corners with six equivalent PbZr6 cuboctahedra, corners with eighteen equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent LiZr6 cuboctahedra, edges with six equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent PbZr6 cuboctahedra, and faces with eight equivalent ZrLi3Zr6Pb3 cuboctahedra. All Zr–Zr bond lengths are 3.24 Å. All Zr–Pb bond lengths are 3.19 Å. Pb is bonded to six equivalent Zr atoms to form distorted PbZr6 cuboctahedra that share corners with twelve equivalent LiZr6 cuboctahedra, corners with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, edges with six equivalent PbZr6 cuboctahedra, edges with twelve equivalent ZrLi3Zr6Pb3 cuboctahedra, and faces with two equivalent LiZr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrW by Materials Project

ZrWCr crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, six equivalent W, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are four shorter (3.06 Å) and two longer (3.08 Å) Zr–W bond lengths. There are two shorter (3.04 Å) and four longer (3.11 Å) Zr–Cr bond lengths. W is bonded to six equivalent Zr, two equivalent W, and four equivalent Cr atoms to form distorted WZr6Cr4W2 cuboctahedra that share corners with eight equivalent CrZr6Cr2W4 cuboctahedra, corners with ten equivalent WZr6Cr4W2 cuboctahedra, edges with six equivalent WZr6Cr4W2 cuboctahedra, faces with six equivalent WZr6Cr4W2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2W4 cuboctahedra. Both W–W bond lengths are 2.67 Å. All W–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent W, and two equivalent Cr atoms to form distorted CrZr6Cr2W4 cuboctahedra that share corners with eight equivalent WZr6Cr4W2 cuboctahedra, corners with ten equivalent CrZr6Cr2W4 cuboctahedra, edges with six equivalent CrZr6Cr2W4 cuboctahedra, faces with six equivalent CrZr6Cr2W4 cuboctahedra, and faces with twelve equivalent WZr6Cr4W2 cuboctahedra. Both Cr–Cr bond lengths are 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ZrCo16 by Materials Project

Sm2Co16Zr1 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 1-coordinate geometry to one Zr and nineteen Co atoms. The Sm–Zr bond length is 3.10 Å. There are a spread of Sm–Co bond distances ranging from 2.70–3.26 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Sm–Co bond distances ranging from 2.95–3.25 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.40–2.74 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted linear geometry to one Sm, one Zr, and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.55–2.80 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the third Co site, Co is bonded to two equivalent Sm and ten Co atoms to form CoSm2Co10 cuboctahedra that share corners with fourteen CoSm2Zr2Co8 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.43 Å. In the fourth Co site, Co is bonded to two equivalent Sm, two equivalent Zr, and eight Co atoms to form distorted CoSm2Zr2Co8 cuboctahedra that share corners with fourteen CoSm2Co10 cuboctahedra, edges with six CoSm3Co9 cuboctahedra, and faces with ten CoSm2Co10 cuboctahedra. All Co–Co bond lengths are 2.47 Å. In the fifth Co site, Co is bonded to three Sm and nine Co atoms to form a mixture of distorted edge, corner, and face-sharing CoSm3Co9 cuboctahedra. Both Co–Co bond lengths are 2.44 Å. In the sixth Co site, Co is bonded to three Sm, one Zr, and eight Co atoms to form distorted CoSm3ZrCo8 cuboctahedra that share corners with fifteen CoSm2Co10 cuboctahedra, edges with eight CoSm2Co10 cuboctahedra, and faces with ten CoSm2Zr2Co8 cuboctahedra. Both Co–Co bond lengths are 2.39 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTiNb by Materials Project

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

36 MATERIALS SCIENCE↗