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DOE OSTI2020

Materials Data on Zr3ZnN by Materials Project

Zr3ZnN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Zn and two equivalent N atoms. There are two shorter (2.89 Å) and one longer (3.00 Å) Zr–Zn bond lengths. Both Zr–N bond lengths are 2.27 Å. In the second Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Zn and two equivalent N atoms. Both Zr–Zn bond lengths are 2.83 Å. Both Zr–N bond lengths are 2.31 Å. Zn is bonded in a 8-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 27°.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2InNi2 by Materials Project

Zr2Ni2In crystallizes in the tetragonal P4_2/mnm 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 Ni and four equivalent In atoms. There are two shorter (2.68 Å) and four longer (2.76 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.19 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are four shorter (2.70 Å) and two longer (2.71 Å) Zr–Ni bond lengths. All Zr–In bond lengths are 3.14 Å. Ni is bonded in a 6-coordinate geometry to six Zr, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.55 Å. Both Ni–In bond lengths are 2.87 Å. In is bonded in a 12-coordinate geometry to eight Zr, four equivalent Ni, and two equivalent In atoms. Both In–In bond lengths are 3.34 Å.

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Materials Data on Zr3Ge by Materials Project

Zr3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.80–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–2.94 Å. Ge is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3Be by Materials Project

BeZr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Be is bonded to twelve Zr atoms to form BeZr12 cuboctahedra that share corners with four equivalent BeZr12 cuboctahedra, corners with eight equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen equivalent ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and eight longer (3.05 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Be and eight Zr atoms to form ZrZr8Be4 cuboctahedra that share corners with twelve equivalent ZrZr8Be4 cuboctahedra, edges with eight equivalent BeZr12 cuboctahedra, edges with sixteen ZrZr8Be4 cuboctahedra, faces with four equivalent BeZr12 cuboctahedra, and faces with fourteen ZrZr8Be4 cuboctahedra. There are four shorter (2.99 Å) and four longer (3.05 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to four equivalent Be and eight equivalent Zr atoms to form distorted ZrZr8Be4 cuboctahedra that share corners with four equivalent ZrZr8Be4 cuboctahedra, corners with eight equivalent BeZr12 cuboctahedra, edges with twenty-four ZrZr8Be4 cuboctahedra, faces with six equivalent BeZr12 cuboctahedra, and faces with twelve ZrZr8Be4 cuboctahedra.

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Materials Data on Zr4CN3 by Materials Project

Zr4CN3 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Zr+3.25+ sites. In the first Zr+3.25+ site, Zr+3.25+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Zr–N bond lengths are 2.31 Å. In the second Zr+3.25+ site, Zr+3.25+ is bonded to three equivalent C4- and three equivalent N3- atoms to form a mixture of edge and corner-sharing ZrC3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Zr–C bond lengths are 2.32 Å. All Zr–N bond lengths are 2.36 Å. C4- is bonded to six equivalent Zr+3.25+ atoms to form CZr6 octahedra that share corners with six equivalent NZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent NZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr+3.25+ atoms to form NZr6 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent NZr6 octahedra, edges with three equivalent CZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second N3- site, N3- is bonded to six equivalent Zr+3.25+ atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on K2ZrS2(O5F)2 by Materials Project

K2ZrS2(O5F)2 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 9-coordinate geometry to eight O and one F atom. There are a spread of K–O bond distances ranging from 2.73–3.00 Å. The K–F bond length is 2.97 Å. In the second K site, K is bonded in a 8-coordinate geometry to six O and two F atoms. There are a spread of K–O bond distances ranging from 2.88–3.08 Å. There are one shorter (2.67 Å) and one longer (2.86 Å) K–F bond lengths. 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 2.19–2.30 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) Zr–F bond lengths. 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 1.45–1.56 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 1.46–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Zr, and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one S atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. There are two inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Zr atom.

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Materials Data on Zr2Ni7 by Materials Project

Zr2Ni7 crystallizes in the monoclinic C2/m 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 fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.72 Å. In the second Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.49 Å. In the third Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3Zn2 by Materials Project

Zn2Zr3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four equivalent Zn atoms. All Zr–Zn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.79 Å) and four longer (2.93 Å) Zr–Zn bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Zn atoms. There are two shorter (2.80 Å) and four longer (2.88 Å) Zr–Zn bond lengths. Zn is bonded in a 10-coordinate geometry to eight Zr and two equivalent Zn atoms. There are one shorter (2.61 Å) and one longer (2.72 Å) Zn–Zn bond lengths.

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Materials Data on Zr6Ga2Fe by Materials Project

Zr6FeGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Fe and two equivalent Ga atoms. Both Zr–Fe bond lengths are 2.58 Å. Both Zr–Ga bond lengths are 3.02 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Fe and four equivalent Ga atoms. The Zr–Fe bond length is 3.16 Å. All Zr–Ga bond lengths are 2.94 Å. Fe is bonded in a 6-coordinate geometry to nine Zr atoms. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on MgZr3 by Materials Project

MgZr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to fourteen Zr atoms. There are eight shorter (3.07 Å) and six longer (3.55 Å) Mg–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to six equivalent Mg and eight equivalent Zr atoms. All Zr–Zr bond lengths are 3.07 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr6Ga2Ni by Materials Project

Zr6NiGa2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Ga atoms. Both Zr–Ni bond lengths are 2.64 Å. Both Zr–Ga bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Ga atoms. The Zr–Ni bond length is 3.18 Å. All Zr–Ga bond lengths are 2.94 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Ga is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr3Si by Materials Project

Zr3Si crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. There are one shorter (2.80 Å) and one longer (2.84 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.78–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Si atoms. There are a spread of Zr–Si bond distances ranging from 2.76–2.91 Å. Si is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Ce4ZrCo25 by Materials Project

Ce4ZrCo25 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.22 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.16 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.15 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.22 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.75–3.15 Å. There are twenty-five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.86 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.87 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.79 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.45 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. All Co–Co bond lengths are 2.45 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.48 Å. In the twelfth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifteenth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form CoZr4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoZr4Co8 cuboctahedra, and faces with ten CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the sixteenth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the seventeenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the nineteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the twentieth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the twenty-first Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. In the twenty-second Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-third Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fourth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fifth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra.

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Materials Data on Zr6NiSb2 by Materials Project

Zr6NiSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Sb atoms. Both Zr–Ni bond lengths are 2.64 Å. Both Zr–Sb bond lengths are 3.03 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Sb atoms. The Zr–Ni bond length is 3.15 Å. All Zr–Sb bond lengths are 3.01 Å. Ni is bonded in a 9-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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Materials Data on Zr2CuSi4 by Materials Project

Zr2CuSi4 is Zirconium Disilicide-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 8-coordinate geometry to eight Si2- atoms. There are four shorter (2.76 Å) and four longer (2.81 Å) Zr–Si bond lengths. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Zr–Si bond distances ranging from 2.72–2.98 Å. Cu1+ is bonded to four equivalent Si2- atoms to form a mixture of distorted corner and edge-sharing CuSi4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to six equivalent Zr+3.50+ and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.42 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. All Si–Si bond lengths are 2.61 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to four Zr+3.50+ and four equivalent Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 8-coordinate geometry to four equivalent Zr+3.50+ and four equivalent Cu1+ atoms.

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Materials Data on Zr8AgPd3 by Materials Project

(Zr2Pd)3AgZr2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one AgZr2 sheet oriented in the (0, 0, 1) direction and three Zr2Pd sheets oriented in the (0, 0, 1) direction. In the AgZr2 sheet, Zr is bonded in a 8-coordinate geometry to four equivalent Ag atoms. All Zr–Ag bond lengths are 3.02 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Zr atoms. In each Zr2Pd sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Zr–Pd bond lengths are 2.94 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Zr–Pd bond lengths are 2.90 Å. Pd is bonded in a body-centered cubic geometry to eight Zr atoms.

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Materials Data on Na6Zr2Si4O17 by Materials Project

Na6Zr2Si4O17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.48 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six SiO5 tetrahedra and edges with two ZrO6 octahedra. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.71 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.09 Å) and four longer (2.13 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with six equivalent SiO5 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.04 Å) and four longer (2.21 Å) Zr–O bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to five O atoms to form distorted SiO5 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZrO6 octahedra, and a cornercorner with one SiO5 tetrahedra. The corner-sharing octahedra tilt angles range from 22–58°. There are a spread of Si–O bond distances ranging from 1.64–2.26 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–62°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are seven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one Si atom.

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Materials Data on Zr3Sb by Materials Project

Zr3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.93 Å) and one longer (3.06 Å) Zr–Sb bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.11 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–2.98 Å. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

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