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DOE OSTI2020

Materials Data on K4ZrC5O15F2 by Materials Project

K4ZrC5O15F2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to five O and two F atoms. There are a spread of K–O bond distances ranging from 2.74–3.14 Å. There are one shorter (2.53 Å) and one longer (2.77 Å) K–F bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of K–O bond distances ranging from 2.69–2.88 Å. The K–F bond length is 2.67 Å. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.03 Å. Zr is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of Zr–O bond distances ranging from 2.22–2.35 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Zr–F bond lengths. There are three inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.32 Å) C–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one K, one Zr, and one C atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Zr, and one C atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one C atom. In the fifth O site, O is bonded in an L-shaped geometry to one Zr and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the eighth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent K and one Zr atom. In the second F site, F is bonded in a rectangular see-saw-like geometry to three K and one Zr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ga3 by Materials Project

Zr5Ga3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Zr–Ga bond lengths are 2.89 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Zr–Ga bond distances ranging from 2.79–3.14 Å. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrUNb by Materials Project

UZrNb crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Zr and two equivalent Nb atoms. Both U–Zr bond lengths are 3.07 Å. Both U–Nb bond lengths are 2.79 Å. Zr is bonded in a 8-coordinate geometry to two equivalent U, four equivalent Zr, and two equivalent Nb atoms. All Zr–Zr bond lengths are 3.04 Å. Both Zr–Nb bond lengths are 3.00 Å. Nb is bonded in a 4-coordinate geometry to two equivalent U and two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2VNi3 by Materials Project

Zr2VNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Ni atoms. There are three shorter (3.04 Å) and one longer (3.11 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 2.94 Å. There are three shorter (2.84 Å) and six longer (2.96 Å) Zr–Ni bond lengths. V is bonded to six equivalent Zr and six equivalent Ni atoms to form VZr6Ni6 cuboctahedra that share corners with six equivalent VZr6Ni6 cuboctahedra, corners with twelve equivalent NiZr6V2Ni4 cuboctahedra, edges with six equivalent VZr6Ni6 cuboctahedra, and faces with eighteen equivalent NiZr6V2Ni4 cuboctahedra. All V–Ni bond lengths are 2.47 Å. Ni is bonded to six equivalent Zr, two equivalent V, and four equivalent Ni atoms to form NiZr6V2Ni4 cuboctahedra that share corners with four equivalent VZr6Ni6 cuboctahedra, corners with fourteen equivalent NiZr6V2Ni4 cuboctahedra, edges with six equivalent NiZr6V2Ni4 cuboctahedra, faces with six equivalent VZr6Ni6 cuboctahedra, and faces with twelve equivalent NiZr6V2Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Zr2Si12O37 by Materials Project

(Na5Zr2(SiO3)12)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Na5Zr2(SiO3)12 framework. In the Na5Zr2(SiO3)12 framework, there are three 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 2.34–2.83 Å. In the second 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 2.36–2.77 Å. In the third Na site, Na is bonded to eight O atoms to form distorted NaO8 hexagonal bipyramids that share corners with two equivalent SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO8 hexagonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.07–2.14 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, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Si–O bond distances ranging from 1.62–1.64 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 SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 27°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 32°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. 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 SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one NaO8 hexagonal bipyramid, a cornercorner with one ZrO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. All Si–O bond lengths are 1.63 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted T-shaped geometry to one Na and two equivalent Si atoms. In the fourth O site, O is bonded in a linear geometry to two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na 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 2-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Si atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Si atom. In the twentieth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2VRe3 by Materials Project

Zr2VRe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent V, and nine equivalent Re atoms. There are one shorter (3.20 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–V bond lengths are 3.12 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Re bond lengths. V is bonded to six equivalent Zr and six equivalent Re atoms to form VZr6Re6 cuboctahedra that share corners with twelve equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent VZr6Re6 cuboctahedra, faces with two equivalent VZr6Re6 cuboctahedra, and faces with eighteen equivalent ReZr6V2Re4 cuboctahedra. All V–Re bond lengths are 2.64 Å. Re is bonded to six equivalent Zr, two equivalent V, and four equivalent Re atoms to form distorted ReZr6V2Re4 cuboctahedra that share corners with four equivalent VZr6Re6 cuboctahedra, corners with fourteen equivalent ReZr6V2Re4 cuboctahedra, edges with six equivalent ReZr6V2Re4 cuboctahedra, faces with six equivalent VZr6Re6 cuboctahedra, and faces with twelve equivalent ReZr6V2Re4 cuboctahedra. There are two shorter (2.63 Å) and two longer (2.69 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr2Ge5O17 by Materials Project

Na4Zr2Ge5O17 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 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. In the second 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 2.44–2.96 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to four O 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 34–52°. There are a spread of Ge–O bond distances ranging from 1.75–1.82 Å. In the second Ge site, Ge is bonded to four O 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 is two shorter (1.75 Å) and two longer (1.80 Å) Ge–O bond length. In the third Ge site, Ge is bonded to four O 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 38°. There is two shorter (1.74 Å) and two longer (1.80 Å) Ge–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na, one Zr, and one Ge atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the third O site, O is bonded to two equivalent Na, one Zr, and one Ge atom to form distorted edge-sharing ONa2ZrGe trigonal pyramids. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two Ge atoms. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Ge atom. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(PdRh)3 by Materials Project

Zr2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Rh and six Pd atoms to form ZrPd6Rh6 cuboctahedra that share corners with twelve equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, edges with twelve PdZr4Pd2Rh6 cuboctahedra, faces with six equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with six PdZr4Pd2Rh6 cuboctahedra. There are a spread of Zr–Rh bond distances ranging from 2.80–2.84 Å. All Zr–Pd bond lengths are 2.85 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with four equivalent RhZr4Pd4Rh4 cuboctahedra, corners with eight equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd8 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six PdZr4Pd2Rh6 cuboctahedra, and faces with eight RhZr4Pd4Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. All Rh–Pd bond lengths are 2.82 Å. In the second Rh site, Rh is bonded to four equivalent Zr and eight Pd atoms to form RhZr4Pd8 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd8 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. There are four shorter (2.84 Å) and four longer (2.85 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted RhZr4Pd4Rh4 cuboctahedra that share corners with twelve RhZr4Pd8 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with sixteen PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with four equivalent PdZr4Pd2Rh6 cuboctahedra, and faces with ten RhZr4Pd4Rh4 cuboctahedra. All Rh–Pd bond lengths are 2.83 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Zr, six Rh, and two equivalent Pd atoms to form distorted PdZr4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdZr4Pd2Rh6 cuboctahedra, edges with four equivalent PdZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with twelve RhZr4Pd4Rh4 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.82 Å. In the second Pd site, Pd is bonded to four equivalent Zr, four equivalent Rh, and four equivalent Pd atoms to form distorted PdZr4Pd4Rh4 cuboctahedra that share corners with four equivalent PdZr4Pd4Rh4 cuboctahedra, corners with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent ZrPd6Rh6 cuboctahedra, edges with eight equivalent RhZr4Pd4Rh4 cuboctahedra, edges with eight equivalent PdZr4Pd2Rh6 cuboctahedra, faces with four equivalent ZrPd6Rh6 cuboctahedra, faces with six RhZr4Pd4Rh4 cuboctahedra, and faces with eight PdZr4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrMo by Materials Project

CrMoZr 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 Mo, and six equivalent Cr atoms. There are two shorter (3.20 Å) and two longer (3.22 Å) Zr–Zr bond lengths. There are four shorter (3.05 Å) and two longer (3.08 Å) Zr–Mo bond lengths. There are two shorter (3.04 Å) and four longer (3.10 Å) Zr–Cr bond lengths. Mo is bonded to six equivalent Zr, two equivalent Mo, and four equivalent Cr atoms to form distorted MoZr6Cr4Mo2 cuboctahedra that share corners with eight equivalent CrZr6Cr2Mo4 cuboctahedra, corners with ten equivalent MoZr6Cr4Mo2 cuboctahedra, edges with six equivalent MoZr6Cr4Mo2 cuboctahedra, faces with six equivalent MoZr6Cr4Mo2 cuboctahedra, and faces with twelve equivalent CrZr6Cr2Mo4 cuboctahedra. Both Mo–Mo bond lengths are 2.66 Å. All Mo–Cr bond lengths are 2.62 Å. Cr is bonded to six equivalent Zr, four equivalent Mo, and two equivalent Cr atoms to form distorted CrZr6Cr2Mo4 cuboctahedra that share corners with eight equivalent MoZr6Cr4Mo2 cuboctahedra, corners with ten equivalent CrZr6Cr2Mo4 cuboctahedra, edges with six equivalent CrZr6Cr2Mo4 cuboctahedra, faces with six equivalent CrZr6Cr2Mo4 cuboctahedra, and faces with twelve equivalent MoZr6Cr4Mo2 cuboctahedra. Both Cr–Cr bond lengths are 2.59 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZr(SiO3)6 by Materials Project

(Ca2Zr2Si12O35)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Ca2Zr2Si12O35 framework. In the Ca2Zr2Si12O35 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.18 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.62–1.65 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, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.62 Å) and three 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 CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.64 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 17°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nineteen 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 bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the eighth O site, O is bonded in a single-bond geometry to one Ca 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 bent 150 degrees geometry to two equivalent Si atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a linear geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ZrSi3O10 by Materials Project

K2ZrSi3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. In the second K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.91–3.35 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 2.10–2.14 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 45–47°. 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 corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. 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 corners with two equivalent ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two K and two Si atoms. In the tenth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Ir by Materials Project

Zr2Ir crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ir atoms. All Zr–Ir bond lengths are 2.84 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Ir atoms. There are two shorter (2.74 Å) and two longer (3.21 Å) Zr–Ir bond lengths. Ir is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2ZrFe16 by Materials Project

Sm2ZrFe16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Sm–Fe bond distances ranging from 2.95–3.27 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to one Zr and eighteen Fe atoms. The Sm–Zr bond length is 3.22 Å. There are a spread of Sm–Fe bond distances ranging from 3.03–3.45 Å. Zr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.51–2.87 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to three Sm, one Zr, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm3ZrFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.61 Å. In the second Fe site, Fe is bonded to three Sm and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeSm3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.63 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Zr, and nine Fe atoms. The Fe–Fe bond length is 2.54 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Sm, one Zr, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Co by Materials Project

Zr2Co crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Zr–Co bond lengths are 2.77 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Co atoms. There are two shorter (2.68 Å) and two longer (3.13 Å) Zr–Co bond lengths. Co is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Sn3 by Materials Project

Zr4Sn3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.16 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to three equivalent Sn atoms. All Zr–Sn bond lengths are 2.99 Å. Sn is bonded in a 6-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3Zn by Materials Project

Zr2ZnAl3 is Hexagonal Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr, three equivalent Zn, and nine equivalent Al atoms. There are one shorter (3.19 Å) and three longer (3.26 Å) Zr–Zr bond lengths. All Zr–Zn bond lengths are 3.13 Å. There are three shorter (3.08 Å) and six longer (3.11 Å) Zr–Al bond lengths. Zn is bonded to six equivalent Zr and six equivalent Al atoms to form ZnZr6Al6 cuboctahedra that share corners with six equivalent ZnZr6Al6 cuboctahedra, corners with twelve equivalent AlZr6Al4Zn2 cuboctahedra, edges with six equivalent ZnZr6Al6 cuboctahedra, and faces with eighteen equivalent AlZr6Al4Zn2 cuboctahedra. All Zn–Al bond lengths are 2.63 Å. Al is bonded to six equivalent Zr, two equivalent Zn, and four equivalent Al atoms to form AlZr6Al4Zn2 cuboctahedra that share corners with four equivalent ZnZr6Al6 cuboctahedra, corners with fourteen equivalent AlZr6Al4Zn2 cuboctahedra, edges with six equivalent AlZr6Al4Zn2 cuboctahedra, faces with six equivalent ZnZr6Al6 cuboctahedra, and faces with twelve equivalent AlZr6Al4Zn2 cuboctahedra. All Al–Al bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2ZrSi3O10 by Materials Project

Rb2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.38 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.98–3.40 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 2.08–2.15 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 43–46°. 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 35–54°. There are a spread of Si–O bond distances ranging from 1.61–1.66 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 42–43°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Zr, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Rb, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Rb, one Zr, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Rb atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two Rb and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Si atoms. 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 distorted bent 120 degrees geometry to two equivalent Rb and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al3C4 by Materials Project

Zr2Al3C4 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Zr2Al2C3 sheet oriented in the (0, 0, 1) direction and one Zr2Al4C5 sheet oriented in the (0, 0, 1) direction. In the Zr2Al2C3 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.31 Å) and three longer (2.53 Å) Zr–C bond lengths. Al3+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Al–C bond lengths are 2.01 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form edge-sharing CZr6 octahedra. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Zr+3.50+ and three equivalent Al3+ atoms. In the Zr2Al4C5 sheet, Zr+3.50+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.34 Å) and three longer (2.39 Å) Zr–C bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All Al–C bond lengths are 1.95 Å. In the second Al3+ site, Al3+ is bonded in a 3-coordinate geometry to six C4- atoms. There are three shorter (2.11 Å) and three longer (2.58 Å) Al–C bond lengths. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Zr+3.50+ atoms to form CZr6 octahedra that share corners with six equivalent CZr3Al3 octahedra and edges with twelve CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to three equivalent Zr+3.50+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded in a distorted trigonal planar geometry to six Al3+ atoms.

36 MATERIALS SCIENCE↗