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Materials Data on Zr6CuBi2 by Materials Project

Zr6CuBi2 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 5-coordinate geometry to one Cu and four equivalent Bi atoms. The Zr–Cu bond length is 3.10 Å. All Zr–Bi bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Cu and two equivalent Bi atoms. Both Zr–Cu bond lengths are 2.68 Å. Both Zr–Bi bond lengths are 3.06 Å. Cu is bonded in a 9-coordinate geometry to nine Zr atoms. Bi is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZrTi2Al by Materials Project

Ti2ZrAl is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr is bonded to two equivalent Zr, six Ti, and four Al atoms to form ZrZr2Ti6Al4 cuboctahedra that share corners with four equivalent TiZr4Ti4Al4 cuboctahedra, corners with four equivalent AlZr4Ti8 cuboctahedra, corners with ten equivalent ZrZr2Ti6Al4 cuboctahedra, edges with two equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with ten TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. There are one shorter (2.96 Å) and one longer (2.98 Å) Zr–Zr bond lengths. There are a spread of Zr–Ti bond distances ranging from 2.93–3.00 Å. There are a spread of Zr–Al bond distances ranging from 2.95–2.97 Å. There are three inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Zr, four equivalent Ti, and four Al atoms to form TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with six equivalent TiZr4Ti4Al4 cuboctahedra, corners with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight equivalent TiZr2Ti6Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Al bond lengths. In the second Ti site, Ti is bonded to two equivalent Zr, six Ti, and four Al atoms to form distorted TiZr2Ti6Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with fourteen TiZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight TiZr4Ti4Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, faces with eight equivalent ZrZr2Ti6Al4 cuboctahedra, and faces with eight TiZr4Ti4Al4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.83–3.10 Å. There are a spread of Ti–Al bond distances ranging from 2.88–3.05 Å. In the third Ti site, Ti is bonded to four equivalent Zr, four equivalent Ti, and four Al atoms to form distorted TiZr4Ti4Al4 cuboctahedra that share corners with four equivalent AlZr4Ti8 cuboctahedra, corners with fourteen TiZr2Ti6Al4 cuboctahedra, edges with four equivalent TiZr2Ti6Al4 cuboctahedra, edges with six AlZr4Ti8 cuboctahedra, edges with eight equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with four AlZr4Ti8 cuboctahedra, and faces with twelve TiZr4Ti4Al4 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight Ti atoms to form AlZr4Ti8 cuboctahedra that share corners with four equivalent TiZr4Ti4Al4 cuboctahedra, corners with six equivalent AlZr4Ti8 cuboctahedra, corners with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with four equivalent ZrZr2Ti6Al4 cuboctahedra, edges with fourteen TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with eight TiZr4Ti4Al4 cuboctahedra, and faces with eight AlZr4Ti8 cuboctahedra. In the second Al site, Al is bonded to four equivalent Zr and eight Ti atoms to form AlZr4Ti8 cuboctahedra that share corners with six equivalent AlZr4Ti8 cuboctahedra, corners with twelve TiZr2Ti6Al4 cuboctahedra, edges with eight equivalent ZrZr2Ti6Al4 cuboctahedra, edges with ten TiZr4Ti4Al4 cuboctahedra, faces with four equivalent ZrZr2Ti6Al4 cuboctahedra, faces with eight TiZr4Ti4Al4 cuboctahedra, and faces with eight AlZr4Ti8 cuboctahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2InAu2 by Materials Project

Zr2Au2In 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 Au and four equivalent In atoms. There are two shorter (2.83 Å) and four longer (2.98 Å) Zr–Au bond lengths. All Zr–In bond lengths are 3.43 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Au and four equivalent In atoms. There are two shorter (2.82 Å) and four longer (2.93 Å) Zr–Au bond lengths. All Zr–In bond lengths are 3.29 Å. Au is bonded in a 10-coordinate geometry to six Zr and two equivalent In atoms. Both Au–In bond lengths are 3.02 Å. In is bonded in a 4-coordinate geometry to eight Zr and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr2H(NCl)2 by Materials Project

(Zr2N2HCl)2Cl2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrochloric acid molecules and three Zr2N2HCl sheets oriented in the (0, 0, 1) direction. In each Zr2N2HCl sheet, there are two inequivalent Zr+3.50+ sites. In the first Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.22 Å) and one longer (2.24 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.81 Å. In the second Zr+3.50+ site, Zr+3.50+ is bonded in a 4-coordinate geometry to four N3- atoms. There are one shorter (2.08 Å) and three longer (2.20 Å) Zr–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Zr+3.50+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded to four Zr+3.50+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.50+ atoms.

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Materials Data on Zr2AlSi by Materials Project

Zr2AlSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to three equivalent Al and four equivalent Si atoms. There are one shorter (2.82 Å) and two longer (2.98 Å) Zr–Al bond lengths. All Zr–Si bond lengths are 2.80 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Al and three equivalent Si atoms. All Zr–Al bond lengths are 2.80 Å. There are one shorter (2.82 Å) and two longer (2.98 Å) Zr–Si bond lengths. Al is bonded in a 9-coordinate geometry to seven Zr and two equivalent Si atoms. Both Al–Si bond lengths are 2.52 Å. Si is bonded in a 9-coordinate geometry to seven Zr and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZr4(NCl)4 by Materials Project

LiCl2(Zr2N2Cl)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LiCl2 sheets oriented in the (0, 0, 1) direction and six Zr2N2Cl sheets oriented in the (0, 0, 1) direction. In each LiCl2 sheet, Li1+ is bonded to six equivalent Cl1- atoms to form edge-sharing LiCl6 octahedra. All Li–Cl bond lengths are 2.56 Å. Cl1- is bonded in a 6-coordinate geometry to three equivalent Li1+ atoms. In each Zr2N2Cl sheet, there are two inequivalent Zr+3.75+ sites. In the first Zr+3.75+ site, Zr+3.75+ is bonded to four N3- atoms to form distorted corner-sharing ZrN4 trigonal pyramids. There are one shorter (2.08 Å) and three longer (2.14 Å) Zr–N bond lengths. In the second Zr+3.75+ site, Zr+3.75+ is bonded in a 7-coordinate geometry to four N3- and three equivalent Cl1- atoms. There are three shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. All Zr–Cl bond lengths are 2.79 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr+3.75+ atoms to form a mixture of edge and corner-sharing NZr4 trigonal pyramids. Cl1- is bonded in a 3-coordinate geometry to three equivalent Zr+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CoNi by Materials Project

Zr2CoNi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent Ni atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Zr–Co bond lengths. All Zr–Ni bond lengths are 2.69 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent Ni atoms. All Zr–Co bond lengths are 2.68 Å. There are two shorter (2.75 Å) and one longer (2.76 Å) Zr–Ni bond lengths. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent Ni atoms. Both Co–Ni bond lengths are 2.64 Å. Ni is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6CoSn2 by Materials Project

Zr6CoSn2 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 Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.61 Å. Both Zr–Sn bond lengths are 3.10 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent Sn atoms. The Zr–Co bond length is 3.18 Å. All Zr–Sn bond lengths are 3.01 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr9NiMo4 by Materials Project

Zr9Mo4Ni crystallizes in the hexagonal P6_3/mmc 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 four Mo and one Ni atom. There are a spread of Zr–Mo bond distances ranging from 2.91–3.11 Å. The Zr–Ni bond length is 2.62 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Mo atoms. Both Zr–Mo bond lengths are 2.97 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to eight Zr and four Mo atoms. There are two shorter (2.69 Å) and two longer (2.92 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six equivalent Zr and six equivalent Mo atoms to form face-sharing MoZr6Mo6 cuboctahedra. Ni is bonded in a 6-coordinate geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2P4O17 by Materials Project

(Zr(PO4)2)4O2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two water molecules and two Zr(PO4)2 sheets oriented in the (0, 0, 1) direction. In each Zr(PO4)2 sheet, 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 2.07–2.12 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 18–19°. There is three shorter (1.54 Å) and one 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 17–21°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a distorted linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThZr3 by Materials Project

ThZr3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve Zr atoms to form ThZr12 cuboctahedra that share corners with six equivalent ThZr12 cuboctahedra, corners with twelve ZrTh4Zr8 cuboctahedra, edges with eighteen ZrTh4Zr8 cuboctahedra, faces with eight equivalent ThZr12 cuboctahedra, and faces with twelve ZrTh4Zr8 cuboctahedra. There are six shorter (3.33 Å) and six longer (3.38 Å) Th–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to four equivalent Th and eight Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen equivalent ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.13–3.52 Å. In the second Zr site, Zr is bonded to four equivalent Th and eight equivalent Zr atoms to form ZrTh4Zr8 cuboctahedra that share corners with four equivalent ThZr12 cuboctahedra, corners with fourteen ZrTh4Zr8 cuboctahedra, edges with six equivalent ThZr12 cuboctahedra, edges with twelve equivalent ZrTh4Zr8 cuboctahedra, faces with four equivalent ThZr12 cuboctahedra, and faces with sixteen ZrTh4Zr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGa6(FeCo)3 by Materials Project

ZrGa6(FeCo)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded to four Fe, six Co, and eight Ga atoms to form distorted ZrGa8Fe4Co6 hexagonal bipyramids that share corners with six equivalent ZrGa8Fe4Co6 hexagonal bipyramids, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with eight CoZr2Ga6Fe3Co cuboctahedra, faces with twelve FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (3.23 Å) and two longer (3.25 Å) Zr–Fe bond lengths. There are a spread of Zr–Co bond distances ranging from 3.19–3.25 Å. There are a spread of Zr–Ga bond distances ranging from 2.80–2.94 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four Co and six Ga atoms to form distorted FeGa6Co4 cuboctahedra that share corners with four equivalent CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, faces with four CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are two shorter (2.48 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.50–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.49 Å. Both Fe–Co bond lengths are 2.46 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the third Fe site, Fe is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted FeZr2Ga6Fe2Co2 cuboctahedra that share corners with six CoZr2Ga6Fe3Co cuboctahedra, corners with ten FeGa6Co4 cuboctahedra, edges with two equivalent FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, faces with two equivalent FeZr2Ga6Fe2Co2 cuboctahedra, faces with six CoZr2Ga6Fe3Co cuboctahedra, and faces with four equivalent ZrGa8Fe4Co6 hexagonal bipyramids. Both Fe–Co bond lengths are 2.48 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Zr, three Fe, one Co, and six Ga atoms to form distorted CoZr2Ga6Fe3Co cuboctahedra that share corners with six FeGa6Co4 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with three FeGa6Co4 cuboctahedra, edges with four CoZr2Ga6Fe3Co cuboctahedra, an edgeedge with one ZrGa8Fe4Co6 hexagonal bipyramid, faces with three CoZr2Ga6Fe3Co cuboctahedra, faces with five FeGa6Co4 cuboctahedra, and faces with three equivalent ZrGa8Fe4Co6 hexagonal bipyramids. The Co–Co bond length is 2.54 Å. There are a spread of Co–Ga bond distances ranging from 2.53–2.62 Å. In the second Co site, Co is bonded to two equivalent Zr, two equivalent Fe, two equivalent Co, and six Ga atoms to form distorted CoZr2Ga6Fe2Co2 cuboctahedra that share corners with four FeZr2Ga6Fe2Co2 cuboctahedra, corners with eight CoZr2Ga6Fe3Co cuboctahedra, edges with two equivalent CoZr2Ga6Fe3Co cuboctahedra, edges with four FeZr2Ga6Fe2Co2 cuboctahedra, edges with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids, faces with four equivalent CoZr2Ga6Fe3Co cuboctahedra, faces with six FeGa6Co4 cuboctahedra, and faces with two equivalent ZrGa8Fe4Co6 hexagonal bipyramids. There are a spread of Co–Ga bond distances ranging from 2.50–2.55 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Zr, three Fe, and three Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Zr, three Fe, three Co, and one Ga atom. The Ga–Ga bond length is 2.74 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Zr, three Fe, and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sr3Zr(C2O7)3 by Materials Project

Na2Sr3Zr(C2O7)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.16–2.57 Å. In the second Na site, Na is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.87 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Zr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Zr–O bond distances ranging from 2.24–2.42 Å. There are six inequivalent C sites. In the first 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. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.32 Å) C–O bond length. In the fourth 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. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Sr, one Zr, and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, two Sr, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Sr, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Na, one Sr, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Sr, one Zr, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Sr, one Zr, and one C atom. In the ninth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two O atoms. There is one shorter (1.33 Å) and one longer (1.35 Å) O–O bond length. In the eleventh O site, O is bonded in an L-shaped geometry to one Sr and one O atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sr, and one O atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Sr, and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to one Na, two Sr, and one C atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Sr, and one C atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one Sr, one Zr, and one C atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Sr, one Zr, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6CoSb2 by Materials Project

Zr6CoSb2 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 Co and two equivalent Sb atoms. Both Zr–Co bond lengths are 2.61 Å. Both Zr–Sb bond lengths are 3.05 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Co and four equivalent Sb atoms. The Zr–Co bond length is 3.14 Å. All Zr–Sb bond lengths are 3.00 Å. Co is bonded in a 6-coordinate geometry to nine Zr atoms. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr6Te2Pt by Materials Project

Zr6PtTe2 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 Pt and two equivalent Te atoms. Both Zr–Pt bond lengths are 2.72 Å. Both Zr–Te bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Pt and four equivalent Te atoms. The Zr–Pt bond length is 3.18 Å. All Zr–Te bond lengths are 3.03 Å. Pt is bonded in a 9-coordinate geometry to nine Zr atoms. Te is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr3As by Materials Project

Zr3As 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 As atoms. There are one shorter (2.79 Å) and one longer (2.85 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent As atoms. There are a spread of Zr–As bond distances ranging from 2.82–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent As atoms. There are a spread of Zr–As bond distances ranging from 2.76–2.93 Å. As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Rh by Materials Project

Zr3Rh 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 Rh atoms. Both Zr–Rh bond lengths are 2.81 Å. In the second Zr site, Zr is bonded in a water-like geometry to two equivalent Rh atoms. There are one shorter (2.79 Å) and one longer (2.80 Å) Zr–Rh bond lengths. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Rh atoms. There are a spread of Zr–Rh bond distances ranging from 2.72–2.96 Å. Rh is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6NiSn2 by Materials Project

Zr6NiSn2 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 Sn atoms. Both Zr–Ni bond lengths are 2.65 Å. Both Zr–Sn bond lengths are 3.08 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Ni and four equivalent Sn atoms. The Zr–Ni bond length is 3.18 Å. All Zr–Sn bond lengths are 3.03 Å. Ni is bonded in a 6-coordinate geometry to nine Zr atoms. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗