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Materials Data on Zr3(AsO5)4 by Materials Project

Zr3(AsO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 four AsO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.40 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are ten 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 bent 120 degrees geometry to one Zr and 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 linear geometry to one Zr and one As atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7Pt10 by Materials Project

Zr7Pt10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent Zr+2.86+ sites. In the first Zr+2.86+ site, Zr+2.86+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.88–2.98 Å. In the second Zr+2.86+ site, Zr+2.86+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are four shorter (2.81 Å) and four longer (2.82 Å) Zr–Pt bond lengths. In the third Zr+2.86+ site, Zr+2.86+ is bonded in a distorted body-centered cubic geometry to eight Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.79–2.85 Å. In the fourth Zr+2.86+ site, Zr+2.86+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.83–2.92 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Zr+2.86+ atoms. In the second Pt2- site, Pt2- is bonded in a 1-coordinate geometry to five Zr+2.86+ atoms. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Zr+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2P4O17 by Materials Project

(Zr(PO4)2)4O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one water molecule and one Zr(PO4)2 sheet oriented in the (0, 1, 0) direction. In the Zr(PO4)2 sheet, 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 PO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. 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 ZrO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. 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 linear geometry to one Zr and one P atom. In the second O site, O is bonded in a linear geometry to one Zr and one P atom. In the third O site, O is bonded in a linear geometry to one Zr and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one P atom. In the sixth O site, O is bonded in a linear geometry to one Zr and one P atom. In the seventh O site, O is bonded in a single-bond geometry to one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Bi5 by Materials Project

Zr3Bi5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.99–3.28 Å. In the second Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.07 Å) and four longer (3.16 Å) Zr–Bi bond lengths. In the third Zr site, Zr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Zr–Bi bond distances ranging from 2.92–3.48 Å. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Bi atoms. There are four shorter (2.97 Å) and two longer (3.29 Å) Zr–Bi bond lengths. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the second Bi site, Bi is bonded in a 5-coordinate geometry to five Zr atoms. In the third Bi site, Bi is bonded in a 4-coordinate geometry to four Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4Al11Si by Materials Project

Zr4Al11Si is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent AlZr4Al6Si2 cuboctahedra, corners with eight equivalent ZrAl12 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, faces with five equivalent ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.83–3.01 Å. In the second Zr site, Zr is bonded to ten Al and two equivalent Si atoms to form ZrAl10Si2 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, corners with eight equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five equivalent ZrAl10Si2 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Zr–Al bond distances ranging from 2.82–3.07 Å. Both Zr–Si bond lengths are 2.81 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr, six Al, and two equivalent Si atoms to form distorted AlZr4Al6Si2 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent AlZr4Al6Si2 cuboctahedra, edges with four equivalent ZrAl10Si2 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with two equivalent SiZr4Al8 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with eleven AlZr4Al6Si2 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. Both Al–Si bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with four equivalent ZrAl10Si2 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twenty AlZr4Al6Si2 cuboctahedra, faces with five ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.93–2.95 Å. In the third Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with four equivalent SiZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with twelve AlZr4Al6Si2 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al6Si2 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the fourth Al site, Al is bonded to four Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight AlZr4Al8 cuboctahedra, edges with eight ZrAl12 cuboctahedra, edges with sixteen AlZr4Al6Si2 cuboctahedra, a faceface with one SiZr4Al8 cuboctahedra, faces with four ZrAl12 cuboctahedra, and faces with thirteen AlZr4Al6Si2 cuboctahedra. In the fifth Al site, Al is bonded to four equivalent Zr and eight Al atoms to form distorted AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.83 Å. In the sixth Al site, Al is bonded to four equivalent Zr, four equivalent Al, and four equivalent Si atoms to form distorted AlZr4Al4Si4 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra. All Al–Si bond lengths are 2.83 Å. In the seventh Al site, Al is bonded to four equivalent Zr and eight Al atoms to form AlZr4Al8 cuboctahedra that share corners with twelve AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl12 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with fourteen AlZr4Al8 cuboctahedra. Si is bonded to four equivalent Zr and eight Al atoms to form SiZr4Al8 cuboctahedra that share corners with four equivalent SiZr4Al8 cuboctahedra, corners with eight equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent ZrAl10Si2 cuboctahedra, edges with sixteen AlZr4Al8 cuboctahedra, faces with four equivalent ZrAl10Si2 cuboctahedra, faces with four equivalent SiZr4Al8 cuboctahedra, and faces with ten AlZr4Al6Si2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTi2Ni9 by Materials Project

ZrTi2Ni9 is beta Cu3Ti-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr is bonded to twelve Ni atoms to form ZrNi12 cuboctahedra that share corners with three equivalent TiNi12 cuboctahedra, corners with six equivalent ZrNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with seven TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Zr–Ni bond distances ranging from 2.60–2.68 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with three equivalent ZrNi12 cuboctahedra, corners with six equivalent TiNi12 cuboctahedra, corners with six NiZrTi3Ni8 cuboctahedra, edges with twenty-one NiZrTi3Ni8 cuboctahedra, faces with three equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are a spread of Ti–Ni bond distances ranging from 2.55–2.61 Å. In the second Ti site, Ti is bonded to twelve Ni atoms to form TiNi12 cuboctahedra that share corners with six equivalent TiNi12 cuboctahedra, corners with twelve NiZrTi3Ni8 cuboctahedra, edges with eighteen NiZrTi3Ni8 cuboctahedra, faces with four equivalent ZrNi12 cuboctahedra, faces with four equivalent TiNi12 cuboctahedra, and faces with twelve NiZrTi3Ni8 cuboctahedra. There are three shorter (2.58 Å) and nine longer (2.60 Å) Ti–Ni bond lengths. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the second Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å. In the third Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.68 Å. Both Ni–Ti bond lengths are 2.60 Å. There are two shorter (2.50 Å) and two longer (2.57 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the fifth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.58 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the sixth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.61 Å. In the seventh Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the eighth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZrTi3Ni8 cuboctahedra, edges with three equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. The Ni–Zr bond length is 2.63 Å. Both Ni–Ti bond lengths are 2.60 Å. There are a spread of Ni–Ni bond distances ranging from 2.47–2.71 Å. In the ninth Ni site, Ni is bonded to two equivalent Zr, two Ti, and eight Ni atoms to form distorted NiZr2Ti2Ni8 cuboctahedra that share corners with two equivalent TiNi12 cuboctahedra, corners with thirteen NiZr2Ti2Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with five TiNi12 cuboctahedra, edges with fourteen NiZrTi3Ni8 cuboctahedra, faces with two equivalent ZrNi12 cuboctahedra, faces with two TiNi12 cuboctahedra, and faces with fifteen NiZrTi3Ni8 cuboctahedra. Both Ni–Zr bond lengths are 2.60 Å. There are one shorter (2.55 Å) and one longer (2.60 Å) Ni–Ti bond lengths. There are a spread of Ni–Ni bond distances ranging from 2.49–2.70 Å. In the tenth Ni site, Ni is bonded to one Zr, three Ti, and eight Ni atoms to form distorted NiZrTi3Ni8 cuboctahedra that share corners with two equivalent ZrNi12 cuboctahedra, corners with two equivalent TiNi12 cuboctahedra, corners with fourteen NiZrTi3Ni8 cuboctahedra, edges with two equivalent ZrNi12 cuboctahedra, edges with four TiNi12 cuboctahedra, edges with twelve NiZrTi3Ni8 cuboctahedra, a faceface with one ZrNi12 cuboctahedra, faces with three TiNi12 cuboctahedra, and faces with sixteen NiZrTi3Ni8 cuboctahedra. The Ni–Ti bond length is 2.61 Å. There are a spread of Ni–Ni bond distances ranging from 2.50–2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8Co3Cu by Materials Project

Zr8Co3Cu is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cu atoms. Both Zr–Co bond lengths are 2.76 Å. Both Zr–Cu bond lengths are 2.76 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four Co atoms. All Zr–Co bond lengths are 2.76 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to three Co and one Cu atom. There are a spread of Zr–Co bond distances ranging from 2.69–2.81 Å. The Zr–Cu bond length is 2.83 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. In the second Co site, Co is bonded in a 10-coordinate geometry to eight Zr and two equivalent Cu atoms. Both Co–Cu bond lengths are 2.72 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Zr atoms. Cu is bonded in a 10-coordinate geometry to eight Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6BCl14 by Materials Project

Zr6Cl14B crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.31 Å. There are four shorter (2.54 Å) and one longer (2.97 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of corner and edge-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.52–2.67 Å. B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Ir3 by Materials Project

Zr5Ir3 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.74–3.00 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.80–2.99 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Ir atoms. There are four shorter (2.77 Å) and one longer (2.93 Å) Zr–Ir bond lengths. In the fourth Zr site, Zr is bonded in a 6-coordinate geometry to six Ir atoms. There are a spread of Zr–Ir bond distances ranging from 2.73–2.99 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Ir site, Ir is bonded in a 8-coordinate geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb3 by Materials Project

Zr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded to five Sb atoms to form distorted ZrSb5 square pyramids that share corners with four equivalent ZrSb6 octahedra, edges with two equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Zr–Sb bond distances ranging from 2.94–3.00 Å. In the second Zr site, Zr is bonded to six Sb atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with four equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.15 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.16 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.86–3.16 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Sc4O12 by Materials Project

Sc4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.70 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.67 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.58 Å. In the sixth 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 2.08–2.24 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.68 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.70 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.58 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.63 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.67 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.65 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.64 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.71 Å. In the sixteenth 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 2.08–2.24 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.66 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.71 Å. In the nineteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the twentieth 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 2.08–2.22 Å. There are fifteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–O bond distances ranging from 2.08–2.39 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.53 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–O bond distances ranging from 2.08–2.40 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.06–2.40 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the twelfth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.41 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with ten OZrSc3 tetrahedra and edges with three OZr3Sc tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with seven OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with three OZr3Sc tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with seven OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZr3Sc tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with nine OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twentieth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZr3Sc tetrahedra and edges with two OZrSc3 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eleven OZrSc3 tetrahedra and edges with four OZr3Sc tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with nine OZr3Sc tetrahedra and edges with four OZr2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZrSc3 tetrahedra and edges with four OZr3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eleven OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with seven OZr2Sc2 tetrahedra and edges with four OZr3Sc tetrahedra. In the thirty-sixth O2- site, O2- is

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Materials Data on Rb4Zr3Te16 by Materials Project

Rb4Zr3Te16 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.91–4.46 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to ten Te+0.88- atoms. There are a spread of Rb–Te bond distances ranging from 3.68–4.40 Å. There are two inequivalent Zr+3.33+ sites. In the first Zr+3.33+ site, Zr+3.33+ is bonded in a 8-coordinate geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.92–3.14 Å. In the second Zr+3.33+ site, Zr+3.33+ is bonded in a distorted hexagonal bipyramidal geometry to eight Te+0.88- atoms. There are a spread of Zr–Te bond distances ranging from 2.96–3.03 Å. There are eight inequivalent Te+0.88- sites. In the first Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the second Te+0.88- site, Te+0.88- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two Zr+3.33+ atoms. In the third Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.99 Å. In the fourth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr+3.33+ atoms. In the fifth Te+0.88- site, Te+0.88- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr+3.33+ atom. In the sixth Te+0.88- site, Te+0.88- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent Zr+3.33+, and one Te+0.88- atom. The Te–Te bond length is 2.82 Å. In the seventh Te+0.88- site, Te+0.88- is bonded in a 3-coordinate geometry to three Rb1+, one Zr+3.33+, and one Te+0.88- atom. In the eighth Te+0.88- site, Te+0.88- is bonded in a 6-coordinate geometry to two Rb1+, two Zr+3.33+, and two Te+0.88- atoms.

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Materials Data on CsZr6MnI14 by Materials Project

CsZr6MnI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrMnI5 octahedra and edges with four equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Cs–I bond distances ranging from 4.03–4.43 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Mn and five I atoms. The Zr–Mn bond length is 2.45 Å. There are four shorter (2.92 Å) and one longer (3.66 Å) Zr–I bond lengths. In the second Zr site, Zr is bonded to one Mn and five I atoms to form ZrMnI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrMnI5 octahedra, an edgeedge with one CsI12 cuboctahedra, and edges with two equivalent ZrMnI5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. The Zr–Mn bond length is 2.53 Å. There are a spread of Zr–I bond distances ranging from 2.91–3.22 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to one Cs and two Zr atoms. In the second I site, I is bonded in a 3-coordinate geometry to one Cs and two Zr atoms. In the third I site, I is bonded in a 2-coordinate geometry to one Cs and two equivalent Zr atoms. In the fourth I site, I is bonded in a distorted rectangular see-saw-like geometry to one Cs and three Zr atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two equivalent Zr atoms.

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Materials Data on CsZr6BI14 by Materials Project

CsZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra, edges with four equivalent ZrBI5 octahedra, and edges with four equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Cs–I bond distances ranging from 3.95–4.43 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and four I1- atoms to form distorted ZrBI4 square pyramids that share a cornercorner with one ZrBI4 square pyramid, edges with two equivalent CsI12 cuboctahedra, and edges with four equivalent ZrBI5 octahedra. The Zr–B bond length is 2.34 Å. All Zr–I bond lengths are 2.89 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five I1- atoms to form distorted ZrBI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one CsI12 cuboctahedra, edges with two equivalent ZrBI5 octahedra, and edges with two equivalent ZrBI4 square pyramids. The corner-sharing octahedra tilt angles range from 0–45°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.88–3.25 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Zr+2.67+ atoms.

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DOE OSTI2020

Materials Data on Zr3Cd2 by Materials Project

Zr3Cd2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a square co-planar geometry to four Zr atoms. There are two shorter (2.80 Å) and two longer (2.81 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.80 Å. In the third Zr site, Zr is bonded in a distorted linear geometry to two equivalent Zr and two equivalent Cd atoms. Both Zr–Cd bond lengths are 2.81 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four Zr and two equivalent Cd atoms to form corner-sharing CdZr4Cd2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cd–Cd bond lengths are 2.62 Å. In the second Cd site, Cd is bonded in a distorted linear geometry to two equivalent Cd atoms.

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Materials Data on ZrFe12Si2B by Materials Project

Fe12Si2ZrB crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to twelve Fe atoms. There are a spread of Zr–Fe bond distances ranging from 2.54–2.87 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to six equivalent Fe, four equivalent B, and four equivalent Si atoms. All Zr–Fe bond lengths are 2.64 Å. All Zr–B bond lengths are 2.61 Å. All Zr–Si bond lengths are 2.76 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent Fe, one B, and two Si atoms. There are two shorter (2.47 Å) and one longer (2.50 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.33 Å. There are one shorter (2.42 Å) and one longer (2.62 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, six Fe, and two Si atoms. There are two shorter (2.57 Å) and one longer (2.59 Å) Fe–Fe bond lengths. There are one shorter (2.45 Å) and one longer (2.57 Å) Fe–Si bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Zr, two equivalent Fe, and one Si atom. Both Fe–Fe bond lengths are 2.50 Å. The Fe–Si bond length is 2.35 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to one Zr, two equivalent Fe, two equivalent B, and two equivalent Si atoms. Both Fe–B bond lengths are 2.41 Å. Both Fe–Si bond lengths are 2.49 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to two equivalent Zr and eight Fe atoms. B is bonded in a distorted body-centered cubic geometry to one Zr, six Fe, and one Si atom. The B–Si bond length is 2.10 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to one Zr, nine Fe, and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to nine Fe, one B, and one Si atom.

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DOE OSTI2020

Materials Data on KZr6BI14 by Materials Project

KZr6BI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K1+ is bonded to twelve I1- atoms to form distorted KI12 cuboctahedra that share corners with eight equivalent ZrBI5 octahedra and edges with four equivalent ZrBI5 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–I bond distances ranging from 3.89–4.29 Å. There are two inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded in a 5-coordinate geometry to one B3- and five I1- atoms. The Zr–B bond length is 2.34 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.59 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to one B3- and five I1- atoms to form distorted ZrBI5 octahedra that share corners with two equivalent KI12 cuboctahedra, corners with two equivalent ZrBI5 octahedra, an edgeedge with one KI12 cuboctahedra, and edges with two equivalent ZrBI5 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. The Zr–B bond length is 2.42 Å. There are a spread of Zr–I bond distances ranging from 2.89–3.23 Å. B3- is bonded in an octahedral geometry to six Zr+2.67+ atoms. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two Zr+2.67+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Zr+2.67+ atoms. In the third I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr+2.67+ atoms. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to one K1+ and three Zr+2.67+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two Zr+2.67+ atoms.

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Materials Data on Zr5AlNi4 by Materials Project

Zr5Ni4Al crystallizes in the tetragonal P-4n2 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 equivalent Ni and two equivalent Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and two equivalent Al atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Zr–Ni bond lengths. Both Zr–Al bond lengths are 3.18 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Ni and two equivalent Al atoms. All Zr–Ni bond lengths are 2.87 Å. Both Zr–Al bond lengths are 3.31 Å. Ni is bonded in a 9-coordinate geometry to seven Zr, one Ni, and one Al atom. The Ni–Ni bond length is 2.55 Å. The Ni–Al bond length is 2.87 Å. Al is bonded in a 4-coordinate geometry to ten Zr and four equivalent Ni atoms.

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