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Materials Data on Zr5(Te2P)2 by Materials Project

Zr5(PTe2)2 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr5(PTe2)2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Zr+2.80+ sites. In the first Zr+2.80+ site, Zr+2.80+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form ZrTe3P3 octahedra that share corners with nine ZrTe3P3 octahedra, edges with nine ZrTe3P3 octahedra, and a faceface with one ZrTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–44°. All Zr–P bond lengths are 2.60 Å. All Zr–Te bond lengths are 3.02 Å. In the second Zr+2.80+ site, Zr+2.80+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form a mixture of corner and edge-sharing ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–P bond lengths are 2.62 Å. All Zr–Te bond lengths are 2.93 Å. In the third Zr+2.80+ site, Zr+2.80+ is bonded to six equivalent Te2- atoms to form ZrTe6 octahedra that share corners with twelve equivalent ZrTe3P3 octahedra, edges with six equivalent ZrTe6 octahedra, and faces with two equivalent ZrTe3P3 octahedra. The corner-sharing octahedral tilt angles are 44°. All Zr–Te bond lengths are 2.93 Å. P3- is bonded to six Zr+2.80+ atoms to form PZr6 octahedra that share corners with three equivalent TeZr6 pentagonal pyramids, edges with six equivalent PZr6 octahedra, and edges with three equivalent TeZr6 pentagonal pyramids. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six Zr+2.80+ atoms to form distorted TeZr6 pentagonal pyramids that share corners with three equivalent PZr6 octahedra, corners with three equivalent TeZr6 pentagonal pyramids, edges with three equivalent PZr6 octahedra, and edges with nine equivalent TeZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Zr+2.80+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr6PI14 by Materials Project

Zr6PI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Zr6PI14 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one P3- and five I1- atoms to form a mixture of edge and corner-sharing ZrPI5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–P bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.16 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one P3- and four I1- atoms. The Zr–P bond length is 2.46 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. P3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Mg16ZrAl12 by Materials Project

Mg16ZrAl12 is gamma-brass-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to three Mg, one Zr, and six Al atoms. There are two shorter (3.05 Å) and one longer (3.16 Å) Mg–Mg bond lengths. The Mg–Zr bond length is 3.05 Å. There are four shorter (3.08 Å) and two longer (3.14 Å) Mg–Al bond lengths. In the second Mg site, Mg is bonded in a 1-coordinate geometry to four Mg and twelve Al atoms. There are two shorter (3.11 Å) and one longer (3.18 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.12–3.31 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.17 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg, one Zr, and six Al atoms. Both Mg–Mg bond lengths are 3.02 Å. The Mg–Zr bond length is 3.49 Å. There are a spread of Mg–Al bond distances ranging from 3.05–3.14 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.17 Å. The Mg–Zr bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.17 Å. The Mg–Zr bond length is 3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.21 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to eight Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.15–3.42 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.15 Å. In the eighth Mg site, Mg is bonded in a 10-coordinate geometry to five Mg and six Al atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.03–3.16 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.12 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.24 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, one Zr, and five Al atoms. The Mg–Zr bond length is 3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.18 Å. Zr is bonded in a 12-coordinate geometry to eight Mg and five Al atoms. There are a spread of Zr–Al bond distances ranging from 2.88–3.03 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.70 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg, one Zr, and three Al atoms. Both Al–Al bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.79 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to seven Mg, one Zr, and three Al atoms. There are one shorter (2.72 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.68 Å) and one longer (2.76 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.72 Å. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms.

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Materials Data on RbZr6MnCl14 by Materials Project

RbZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.62–3.75 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.20 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zr5Sb3Se by Materials Project

Zr5Sb3Se crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the third Zr+2.20+ site, Zr+2.20+ is bonded to six Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zr–Sb bond lengths are 3.05 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. Se2- is bonded to six Zr+2.20+ atoms to form face-sharing SeZr6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zr4Br4O by Materials Project

(ZrBr)2Zr2OBr2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Zr2OBr2 sheets oriented in the (0, 0, 1) direction and six ZrBr sheets oriented in the (0, 0, 1) direction. In each Zr2OBr2 sheet, there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 1-coordinate geometry to one O and three equivalent Br atoms. The Zr–O bond length is 2.15 Å. All Zr–Br bond lengths are 2.82 Å. In the second Zr site, Zr is bonded in a distorted trigonal planar geometry to three equivalent O and three equivalent Br atoms. All Zr–O bond lengths are 2.11 Å. All Zr–Br bond lengths are 2.87 Å. O is bonded to four Zr atoms to form corner-sharing OZr4 trigonal pyramids. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms. In each ZrBr sheet, Zr is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Zr–Br bond lengths are 2.80 Å. Br is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on KZr6MnCl14 by Materials Project

KZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.60–3.74 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of distorted edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.21 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.70 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one K and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr6CI14 by Materials Project

KZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two KZr6CI14 sheets oriented in the (1, 0, 0) direction. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are two shorter (3.84 Å) and six longer (4.05 Å) K–I bond lengths. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. All Zr–I bond lengths are 2.89 Å. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one C4- and five I1- atoms to form a mixture of distorted corner and edge-sharing ZrCI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.28 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on K2Zr6BeCl15 by Materials Project

K2BeZr6Cl15 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted q6 geometry to ten Cl atoms. There are a spread of K–Cl bond distances ranging from 3.53–3.60 Å. In the second K site, K is bonded to eight Cl atoms to form distorted KCl8 hexagonal bipyramids that share corners with four equivalent ZrBeCl5 octahedra and edges with six ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of K–Cl bond distances ranging from 3.45–3.54 Å. Be is bonded in an octahedral geometry to six Zr atoms. There are two shorter (2.37 Å) and four longer (2.40 Å) Be–Zr bond lengths. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four equivalent ZrBeCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.69 Å. In the second Zr site, Zr is bonded to one Be and five Cl atoms to form ZrBeCl5 octahedra that share a cornercorner with one KCl8 hexagonal bipyramid, corners with two equivalent ZrBeCl5 octahedra, an edgeedge with one KCl8 hexagonal bipyramid, and edges with four ZrBeCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Zr–Cl bond distances ranging from 2.58–2.65 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted square co-planar geometry to two equivalent K and two equivalent Zr atoms. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third Cl site, Cl is bonded in a 2-coordinate geometry to one K and two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a 3-coordinate geometry to one K and two Zr atoms. In the fifth Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to one K and two equivalent Zr atoms. In the sixth Cl site, Cl is bonded in a 4-coordinate geometry to two K and two Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CsZr6MnCl14 by Materials Project

CsZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form CsCl12 cuboctahedra that share corners with eight equivalent ZrMnCl5 octahedra, edges with six ZrMnCl5 octahedra, and faces with two equivalent ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Cs–Cl bond distances ranging from 3.67–4.06 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form distorted ZrMnCl5 octahedra that share corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, edges with four equivalent ZrMnCl5 octahedra, and a faceface with one CsCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–3.24 Å. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form ZrMnCl5 octahedra that share corners with two equivalent CsCl12 cuboctahedra, corners with three ZrMnCl5 octahedra, an edgeedge with one CsCl12 cuboctahedra, and edges with four ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.45 Å. There are a spread of Zr–Cl bond distances ranging from 2.57–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Cs and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr2Ni15 by Materials Project

YZr2Ni15 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.80–2.99 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.78–2.91 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to sixteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.79–2.92 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni is bonded to one Y, two equivalent Zr, and nine Ni atoms to form distorted NiYZr2Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, edges with six NiYZr2Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with four equivalent NiY3ZrNi12 tetrahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.79 Å. In the second Ni site, Ni is bonded to two equivalent Y, one Zr, and nine Ni atoms to form distorted NiY2ZrNi9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, corners with two equivalent NiY3ZrNi12 tetrahedra, edges with six NiYZr2Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. There are a spread of Ni–Ni bond distances ranging from 2.35–2.89 Å. In the third Ni site, Ni is bonded to three Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, a cornercorner with one NiY3ZrNi12 tetrahedra, edges with six NiYZr2Ni9 cuboctahedra, and faces with eighteen NiYZr2Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.36–2.80 Å. In the fourth Ni site, Ni is bonded to three equivalent Y and nine Ni atoms to form distorted NiY3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, corners with three equivalent NiY3ZrNi12 tetrahedra, edges with six equivalent NiY3Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.81 Å. In the fifth Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiY2ZrNi9 cuboctahedra, edges with six equivalent NiZr3Ni9 cuboctahedra, faces with eighteen NiY2ZrNi9 cuboctahedra, and a faceface with one NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.79 Å. In the sixth Ni site, Ni is bonded to three equivalent Zr and nine Ni atoms to form distorted NiZr3Ni9 cuboctahedra that share corners with eighteen NiYZr2Ni9 cuboctahedra, edges with six equivalent NiZr3Ni9 cuboctahedra, faces with eighteen NiYZr2Ni9 cuboctahedra, and faces with three equivalent NiY3ZrNi12 tetrahedra. All Ni–Ni bond lengths are 2.80 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Y, three equivalent Zr, and twelve Ni atoms. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to four Zr and twelve Ni atoms. In the ninth Ni site, Ni is bonded to three equivalent Y, one Zr, and twelve Ni atoms to form distorted NiY3ZrNi12 tetrahedra that share corners with twelve NiY2ZrNi9 cuboctahedra, faces with twenty-eight NiYZr2Ni9 cuboctahedra, and faces with six equivalent NiY3ZrNi12 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Zr5AgPb3 by Materials Project

Zr5AgPb3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Pb atoms. There are three shorter (3.16 Å) and three longer (3.17 Å) Zr–Pb bond lengths. In the second Zr site, Zr is bonded to two equivalent Ag and five Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrAg2Pb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.90 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.12 Å. In the third Zr site, Zr is bonded to two equivalent Ag and five Pb atoms to form a mixture of distorted face, edge, and corner-sharing ZrAg2Pb5 pentagonal bipyramids. Both Zr–Ag bond lengths are 2.90 Å. There are a spread of Zr–Pb bond distances ranging from 3.01–3.12 Å. Ag is bonded to six Zr atoms to form distorted face-sharing AgZr6 octahedra. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZrW2ClO10 by Materials Project

ZrW2O10Cl crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.27 Å. In the second Zr site, Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.24 Å. There are two inequivalent W sites. In the first W site, W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.79–2.16 Å. In the second W site, W is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of W–O bond distances ranging from 1.78–2.12 Å. The W–Cl bond length is 2.91 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zr and two equivalent W atoms. In the third O site, O is bonded in a single-bond geometry to one W atom. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a single-bond geometry to one W and one Cl atom. The O–Cl bond length is 2.47 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the seventh O site, O is bonded in a linear geometry to one Zr and one W atom. In the eighth O site, O is bonded in a linear geometry to one Zr and one W atom. In the ninth O site, O is bonded in a linear geometry to one Zr and one W atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Zr, one W, and one Cl atom. The O–Cl bond length is 2.36 Å. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zr and one W atom. Cl is bonded in a 3-coordinate geometry to one W and two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr6CI14 by Materials Project

RbZr6CI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted cuboctahedral geometry to twelve I1- atoms. There are a spread of Rb–I bond distances ranging from 3.90–4.38 Å. There are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded in a 5-coordinate geometry to one C4- and four I1- atoms. The Zr–C bond length is 2.26 Å. There are two shorter (2.89 Å) and two longer (2.90 Å) Zr–I bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded in a 6-coordinate geometry to one C4- and five I1- atoms. The Zr–C bond length is 2.36 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.29 Å. C4- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.83+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Zr+2.83+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Al3 by Materials Project

Zr4Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Zr and six equivalent Al atoms. There are a spread of Zr–Zr bond distances ranging from 2.63–3.41 Å. All Zr–Al bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to nine Zr and six equivalent Al atoms. All Zr–Zr bond lengths are 3.15 Å. All Zr–Al bond lengths are 3.13 Å. Al is bonded to eight Zr and four equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlZr8Al4 cuboctahedra. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Al2CoH10 by Materials Project

Zr6CoAl2H10 crystallizes in the hexagonal P-62c 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 two equivalent Al and seven H atoms. Both Zr–Al bond lengths are 3.06 Å. There are a spread of Zr–H bond distances ranging from 2.09–2.20 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Al and five H atoms. There are two shorter (3.06 Å) and two longer (3.15 Å) Zr–Al bond lengths. There are a spread of Zr–H bond distances ranging from 2.06–2.14 Å. Co is bonded to five H atoms to form corner-sharing CoH5 trigonal bipyramids. There is three shorter (1.65 Å) and two longer (1.78 Å) Co–H bond length. Al is bonded in a 10-coordinate geometry to nine Zr and one Al atom. The Al–Al bond length is 2.82 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Zr and one Co atom to form distorted HZr3Co tetrahedra that share corners with ten HZr3Co tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Co2 trigonal bipyramids. In the second H site, H is bonded to three equivalent Zr and two equivalent Co atoms to form HZr3Co2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with nine HZr3Co tetrahedra. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr3Co tetrahedra, edges with four HZr3Co tetrahedra, and an edgeedge with one HZr3Co2 trigonal bipyramid. In the fourth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr3Co tetrahedra, corners with two equivalent HZr3Co2 trigonal bipyramids, and edges with three HZr3Co tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ni(SnH5)2 by Materials Project

Zr6Ni(SnH5)2 crystallizes in the hexagonal P-62c 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 four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.10–2.15 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.09 Å. There are a spread of Zr–H bond distances ranging from 2.11–2.17 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.84 Å) Ni–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.09 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr3Ni tetrahedra. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with four HZr3Ni tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the fourth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr3Ni tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Fe12P7 by Materials Project

Zr2Fe12P7 crystallizes in the hexagonal P-6 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 twelve Fe and six equivalent P atoms. There are a spread of Zr–Fe bond distances ranging from 2.91–3.15 Å. All Zr–P bond lengths are 2.81 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.89 Å) and three longer (3.06 Å) Zr–Fe bond lengths. All Zr–P bond lengths are 2.77 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Zr and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeZr3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.18–2.29 Å. In the second Fe site, Fe is bonded to one Zr and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeZrP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.12–2.25 Å. In the third Fe site, Fe is bonded to three Zr and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeZr3P4 tetrahedra. There are one shorter (2.20 Å) and three longer (2.26 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.

36 MATERIALS SCIENCE↗