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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.

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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.

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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.

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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.

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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.

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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.

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Materials Data on HfZrCoSb2Rh by Materials Project

HfZrRhCoSb2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to three equivalent Rh, one Co, and four Sb atoms. All Hf–Rh bond lengths are 2.80 Å. The Hf–Co bond length is 2.79 Å. There are three shorter (2.80 Å) and one longer (2.82 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to one Rh, three equivalent Co, and four Sb atoms. The Zr–Rh bond length is 2.83 Å. All Zr–Co bond lengths are 2.80 Å. There are one shorter (2.80 Å) and three longer (2.81 Å) Zr–Sb bond lengths. Rh is bonded to three equivalent Hf and one Zr atom to form distorted RhHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with six equivalent RhHf3Zr tetrahedra, corners with six equivalent CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with six equivalent RhHf3Zr tetrahedra, corners with six equivalent CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent RhHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, edges with three equivalent RhHf3Zr tetrahedra, and edges with three equivalent CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, edges with three equivalent RhHf3Zr tetrahedra, and edges with three equivalent CoHfZr3 tetrahedra.

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Materials Data on Zr2MnFe3 by Materials Project

Zr2MnFe3 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 Mn, and nine equivalent Fe atoms. There are three shorter (3.06 Å) and one longer (3.08 Å) Zr–Zr bond lengths. All Zr–Mn bond lengths are 2.92 Å. There are six shorter (2.93 Å) and three longer (2.96 Å) Zr–Fe bond lengths. Mn is bonded to six equivalent Zr and six equivalent Fe atoms to form MnZr6Fe6 cuboctahedra that share corners with six equivalent MnZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent MnZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Mn2Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.51 Å. Fe is bonded to six equivalent Zr, two equivalent Mn, and four equivalent Fe atoms to form FeZr6Mn2Fe4 cuboctahedra that share corners with four equivalent MnZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Mn2Fe4 cuboctahedra, edges with six equivalent FeZr6Mn2Fe4 cuboctahedra, faces with six equivalent MnZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Mn2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.49 Å.

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Materials Data on K2ZrSi3O10 by Materials Project

K2ZrSi3O10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 2.82–3.32 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 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 2.07–2.17 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 44–47°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. 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 39–55°. 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 43–44°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. 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 2-coordinate geometry to two K, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one Si atom. In the fifth O site, O is bonded in an L-shaped geometry to two K atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom.

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Materials Data on Zr2Pt by Materials Project

Zr2Pt 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 Pt atoms. All Zr–Pt bond lengths are 2.83 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.80 Å) and two longer (3.22 Å) Zr–Pt bond lengths. Pt is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr2CrFe3 by Materials Project

Zr2CrFe3 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 Cr, and nine equivalent Fe atoms. There are one shorter (3.02 Å) and three longer (3.05 Å) Zr–Zr bond lengths. All Zr–Cr bond lengths are 2.92 Å. There are three shorter (2.90 Å) and six longer (2.91 Å) Zr–Fe bond lengths. Cr is bonded to six equivalent Zr and six equivalent Fe atoms to form CrZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Cr2Fe4 cuboctahedra, edges with six equivalent CrZr6Fe6 cuboctahedra, faces with two equivalent CrZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Cr2Fe4 cuboctahedra. All Cr–Fe bond lengths are 2.48 Å. Fe is bonded to six equivalent Zr, two equivalent Cr, and four equivalent Fe atoms to form FeZr6Cr2Fe4 cuboctahedra that share corners with four equivalent CrZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Cr2Fe4 cuboctahedra, edges with six equivalent FeZr6Cr2Fe4 cuboctahedra, faces with six equivalent CrZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Cr2Fe4 cuboctahedra. There are two shorter (2.47 Å) and two longer (2.51 Å) Fe–Fe bond lengths.

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Materials Data on Zr3Si2 by Materials Project

Zr3Si2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a distorted hexagonal planar geometry to six equivalent Si4- atoms. There are two shorter (2.77 Å) and four longer (2.83 Å) Zr–Si bond lengths. In the second Zr+2.67+ site, Zr+2.67+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Zr–Si bond lengths are 2.83 Å. Si4- is bonded in a 9-coordinate geometry to eight Zr+2.67+ and one Si4- atom. The Si–Si bond length is 2.47 Å.

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Materials Data on Zr8Sc2O19 by Materials Project

Sc2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.37 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.32 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.28 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.33 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with fourteen OSc4 tetrahedra and edges with five OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OZr2Sc2 tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Sc3+ and two equivalent Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with fourteen OSc4 tetrahedra and edges with five OZr2Sc2 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra.

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Materials Data on Zr2AlFe3 by Materials Project

Zr2Fe3Al is Cubic 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, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.01 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are six shorter (2.92 Å) and three longer (2.99 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.95 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.51 Å. Both Fe–Al bond lengths are 2.52 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with six equivalent AlZr6Fe6 cuboctahedra, corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.

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Materials Data on Zr2AlFe3 by Materials Project

Zr2Fe3Al 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, nine equivalent Fe, and three equivalent Al atoms. There are one shorter (3.03 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are three shorter (2.93 Å) and six longer (2.95 Å) Zr–Fe bond lengths. All Zr–Al bond lengths are 2.97 Å. Fe is bonded to six equivalent Zr, four equivalent Fe, and two equivalent Al atoms to form distorted FeZr6Al2Fe4 cuboctahedra that share corners with four equivalent AlZr6Fe6 cuboctahedra, corners with fourteen equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent FeZr6Al2Fe4 cuboctahedra, faces with six equivalent AlZr6Fe6 cuboctahedra, and faces with twelve equivalent FeZr6Al2Fe4 cuboctahedra. There are two shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. Both Fe–Al bond lengths are 2.54 Å. Al is bonded to six equivalent Zr and six equivalent Fe atoms to form AlZr6Fe6 cuboctahedra that share corners with twelve equivalent FeZr6Al2Fe4 cuboctahedra, edges with six equivalent AlZr6Fe6 cuboctahedra, faces with two equivalent AlZr6Fe6 cuboctahedra, and faces with eighteen equivalent FeZr6Al2Fe4 cuboctahedra.

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Materials Data on ZrAs2O9 by Materials Project

ZrAs2O9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two ZrAs2O9 sheets oriented in the (0, 0, 1) direction. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three equivalent AsO4 tetrahedra and corners with three equivalent AsO4 trigonal pyramids. There are a spread of Zr–O bond distances ranging from 2.00–2.27 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 trigonal pyramids that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of As–O bond distances ranging from 1.67–2.20 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of As–O bond distances ranging from 1.66–1.75 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the second O site, O is bonded in a single-bond geometry to one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one As and one O atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom.

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DOE OSTI2020

Materials Data on KZr(PO4)2 by Materials Project

KZr(PO4)2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.07 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 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 2.08–2.11 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 15–22°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 16–26°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one P atom. In the sixth O site, O is bonded in a distorted linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a distorted linear geometry to one K, 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 OSTI2022

Using θ' interfaces as templates for planar L1 2 precipitation in AlCuMnZr alloys

Controlled Mn and Zr additions to Al-Cu alloys have allowed for the improved retention of mechanical properties after extended 350°C exposures by stabilizing the main strengthening θ' (Al 2 Cu) phase. Ultimately, θ'/L1 2 (Al 3 Zr) co-precipitate formation stabilizes θ' most effectively; however, Zr diffuses sluggishly and has low solubility in aluminum castings. Increasing the Zr segregation rate would allow for faster and more effective θ'/L1 2 co-precipitation. It is demonstrated that the Zr segregation rate is faster when the Zr matrix content is higher. A much higher Zr matrix content was achieved by rapid cooling during additive manufacturing (AM) that produces θ'/L1 2 co-precipitation faster, which is shown by scanning transmission electron microscopy and atom probe tomography experiments. It was also found that Zr continuously segregates to θ' interfaces up to the most aggressive heat treatment studied such that planar L1 2 precipitates remain after the metastable θ' dissolves. In this manner, we demonstrate that θ' coherent interfaces serve as perfect templates to form stable planar L1 2 precipitates that can provide strength at higher temperatures than traditional θ' strengthened AlCu alloys. This work introduces an alloy design strategy that uses metastable precipitates to quickly nucleate and grow co-precipitates with a desired geometry that contain slow diffusing elements. These ideas can be applied to engineer more heat resistant alloys by taking advantage of high solute matrix contents enabled by rapid cooling during additive manufacturing.

36 MATERIALS SCIENCE↗