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Materials Data on U(Zn10Ir)2 by Materials Project

U(IrZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. All U–Zn bond lengths are 3.09 Å. Ir is bonded to twelve Zn atoms to form IrZn12 cuboctahedra that share corners with six equivalent IrZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ir cuboctahedra, and faces with six equivalent ZnUZn10Ir cuboctahedra. There are six shorter (2.53 Å) and six longer (2.83 Å) Ir–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ir and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ir, and ten Zn atoms to form distorted ZnUZn10Ir cuboctahedra that share corners with fifteen equivalent ZnUZn10Ir cuboctahedra, edges with two equivalent ZnUZn10Ir cuboctahedra, edges with three equivalent IrZn12 cuboctahedra, a faceface with one IrZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ir cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Zn3Ag by Materials Project

Ca2AgZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.30 Å) and two longer (3.36 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.14–3.36 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to three equivalent Ag and nine Zn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Ca–Ag bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.15–3.42 Å. Ag is bonded in a 10-coordinate geometry to six Ca and four Zn atoms. There are three shorter (2.71 Å) and one longer (2.82 Å) Ag–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms. There are two shorter (2.65 Å) and one longer (2.75 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, two equivalent Ag, and two Zn atoms. The Zn–Zn bond length is 2.62 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Ca, one Ag, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Rh)2 by Materials Project

U(RhZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. U is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.09 Å) and twelve longer (3.11 Å) U–Zn bond lengths. Rh is bonded to twelve Zn atoms to form RhZn12 cuboctahedra that share corners with six equivalent RhZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Rh cuboctahedra, and faces with six equivalent ZnUZn10Rh cuboctahedra. There are six shorter (2.53 Å) and six longer (2.80 Å) Rh–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent U and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.03 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Rh and six equivalent Zn atoms. There are two shorter (2.69 Å) and four longer (2.83 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Rh, and ten Zn atoms to form distorted ZnUZn10Rh cuboctahedra that share corners with fifteen equivalent ZnUZn10Rh cuboctahedra, edges with two equivalent ZnUZn10Rh cuboctahedra, edges with three equivalent RhZn12 cuboctahedra, a faceface with one RhZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Rh cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2P3O16 by Materials Project

(Zn2P3O13)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of three oxygen molecules and one Zn2P3O13 framework. In the Zn2P3O13 framework, there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four PO4 tetrahedra. There are four shorter (2.04 Å) and two longer (2.10 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.65 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zn atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSO5 by Materials Project

ZnSO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are four shorter (1.96 Å) and two longer (2.18 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.26 Å. In the third Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.03 Å. There are two inequivalent S sites. In the first S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one Zn atom. In the eighth O site, O is bonded in a single-bond geometry to one Zn atom. In the ninth O site, O is bonded in a single-bond geometry to one Zn atom. In the tenth O site, O is bonded in a single-bond geometry to one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Zn3Cd by Materials Project

Sr2CdZn3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are one shorter (3.42 Å) and two longer (3.58 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.29–3.56 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Cd and nine Zn atoms. There are two shorter (3.34 Å) and one longer (3.37 Å) Sr–Cd bond lengths. There are a spread of Sr–Zn bond distances ranging from 3.30–3.64 Å. Cd is bonded in a 10-coordinate geometry to six Sr and four Zn atoms. There are a spread of Cd–Zn bond distances ranging from 2.85–3.00 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms. There are two shorter (2.77 Å) and one longer (2.90 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, two equivalent Cd, and two Zn atoms. The Zn–Zn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to six Sr, one Cd, and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with eight equivalent MgMg2Zn8 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.04 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 2.88–3.10 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Zn atoms to form distorted MgMg2Zn8 cuboctahedra that share corners with four equivalent ZnMg6Zn6 cuboctahedra, corners with twelve MgMg2Zn8 cuboctahedra, edges with nine MgMg4Zn8 cuboctahedra, faces with eight MgMg4Zn8 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.06 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–2.95 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with fourteen MgMg2Zn8 cuboctahedra, an edgeedge with one MgMg2Zn8 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. Both Mg–Mg bond lengths are 3.04 Å. All Mg–Zn bond lengths are 2.95 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, edges with seven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg4Zn8 cuboctahedra. There are two shorter (2.85 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with ten MgMg4Zn8 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with eleven MgMg4Zn8 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with eight MgMg4Zn8 cuboctahedra. There are two shorter (2.92 Å) and two longer (3.04 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Mg and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn by Materials Project

MgZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with six ZnMg6Zn6 cuboctahedra, faces with four equivalent MgMg8Zn4 cuboctahedra, and faces with four ZnMg6Zn6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.05 Å. All Mg–Zn bond lengths are 3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Zn atoms. There are two shorter (2.81 Å) and four longer (2.94 Å) Mg–Zn bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and four Zn atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Mg–Zn bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to six Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg4Zn8 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.81–3.05 Å. In the second Zn site, Zn is bonded to four Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with three equivalent MgMg8Zn4 cuboctahedra, edges with three equivalent ZnMg6Zn6 cuboctahedra, faces with two equivalent MgMg8Zn4 cuboctahedra, and faces with six ZnMg6Zn6 cuboctahedra. There are four shorter (2.94 Å) and two longer (3.05 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 12-coordinate geometry to four Mg and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er6Zn23 by Materials Project

Er6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Er–Zn bond distances ranging from 3.08–3.21 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Er and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–2.76 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Er and nine Zn atoms. There are three shorter (2.58 Å) and three longer (2.84 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. In the fourth Zn site, Zn is bonded to four equivalent Er and eight Zn atoms to form a mixture of corner and face-sharing ZnEr4Zn8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5B3Rh7 by Materials Project

Rh7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.71 Å. All Rh–B bond lengths are 2.23 Å. In the second Rh site, Rh is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.72 Å) and four longer (2.78 Å) Rh–Zn bond lengths. Both Rh–B bond lengths are 2.21 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.88 Å. All Rh–B bond lengths are 2.20 Å. In the fourth Rh site, Rh is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.63–2.69 Å. Both Rh–B bond lengths are 2.19 Å. In the fifth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.62–2.84 Å. Both Rh–B bond lengths are 2.12 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight Rh atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh and one B atom. The Zn–B bond length is 2.50 Å. In the third Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and two equivalent Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al24Zn3O40 by Materials Project

Zn3Al24O40 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.90 Å) and three longer (1.92 Å) Zn–O bond length. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.95 Å) and three longer (1.97 Å) Zn–O bond length. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.78 Å) and one longer (1.91 Å) Al–O bond length. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.76 Å) and one longer (1.81 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.77 Å) and one longer (1.89 Å) Al–O bond length. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the nineteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the second O site, O is bonded to one Zn and three Al atoms to form distorted edge-sharing OAl3Zn tetrahedra. In the third O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Zn and two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two OAl3Zn tetrahedra, edges with two OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two equivalent OAl3Zn tetrahedra, edges with two equivalent OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Zn and three Al atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3La21Zn2(Cu5O24)2 by Materials Project

Sr3La21Zn2(Cu5O24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first 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 2.44–3.03 Å. In the second 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 2.48–3.01 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 2.46–2.96 Å. There are twenty-one inequivalent La sites. In the first La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.14 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.24 Å. In the third La site, La is bonded in a 4-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.34–2.76 Å. In the fifth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.27 Å. In the sixth La site, La is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.37–2.79 Å. In the seventh La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.26–3.27 Å. In the eighth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.76 Å. In the ninth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.28–3.18 Å. In the tenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.20 Å. In the eleventh La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.20 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.39–2.80 Å. In the thirteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.25–3.12 Å. In the fourteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.27–3.16 Å. In the fifteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.32–3.21 Å. In the sixteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.33–3.10 Å. In the eighteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.36–3.22 Å. In the nineteenth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.20 Å. In the twentieth La site, La is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.30–3.26 Å. In the twenty-first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.34–3.19 Å. There are ten inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Cu–O bond distances ranging from 1.89–2.51 Å. In the second Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.47 Å. In the third Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Cu–O bond distances ranging from 1.90–2.56 Å. In the fourth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Cu–O bond distances ranging from 1.93–2.51 Å. In the fifth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.46 Å. In the sixth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.94–2.53 Å. In the seventh Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the eighth Cu site, Cu is bonded to six O atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.92–2.44 Å. In the ninth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Cu–O bond distances ranging from 1.93–2.53 Å. In the tenth Cu site, Cu is bonded to six O atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Cu–O bond distances ranging from 1.91–2.48 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Zn–O bond distances ranging from 1.98–2.44 Å. In the second Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of Zn–O bond distances ranging from 1.98–2.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the second O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the third O site, O is bonded in a 2-coordinate geometry to five La and one Cu atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fifth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the sixth O site, O is bonded in a 6-coordinate geometry to one Sr, three La, and two Cu atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to five La and one Zn atom. In the eighth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the ninth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the tenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eleventh O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twelfth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the thirteenth O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the fourteenth O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to one Sr, four La, and one Cu atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to four La and one Cu atom. In the eighteenth O site, O is bonded in a 5-coordinate geometry to five La and one Zn atom. In the nineteenth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twentieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the twenty-first O site, O is bonded to four La, one Cu, and one Zn atom to form distorted face-sharing OLa4ZnCu octahedra. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four La, one Cu, and one Zn atom. In the twenty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the twenty-fourth O site, O is bonded in a 6-coordinate geometry to five La and one Cu atom. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and one Cu atom. In the twenty-sixth O site, O is bonded in a 6-coordinate geometry to five La and one Zn atom. In the twenty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twenty-ninth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirtieth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the thirty-first O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the thirty-second O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the thirty-third O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to five La and one Cu atom. In the thirty-fifth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-sixth O site, O is bonded to one Sr, three La, and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OSrLa3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the thirty-seventh O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-eighth O site, O is bonded to four La and two Cu atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirty-ninth O site, O is bonded in a 6-coordinate geometry to two equivalent Sr, three La, and one Cu atom. In the fortieth O site, O is bonded in a 6-coordinate geometry to one Sr, four La, and one Cu atom. In the forty-first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, three

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zn7Sn7H24(S13O6)2 by Materials Project

Na10Zn7Sn7H24(S13O6)2 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.89 Å. All Na–O bond lengths are 2.77 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are a spread of Na–S bond distances ranging from 2.88–3.00 Å. There are a spread of Na–O bond distances ranging from 2.65–2.70 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to three S and three O atoms. There are one shorter (2.89 Å) and two longer (2.92 Å) Na–S bond lengths. There are one shorter (2.73 Å) and two longer (2.75 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in an octahedral geometry to six O atoms. All Na–O bond lengths are 2.34 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to three equivalent S and three equivalent O atoms. All Na–S bond lengths are 2.95 Å. All Na–O bond lengths are 2.70 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Zn–S bond lengths. In the second Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with three SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.37 Å. In the third Zn site, Zn is bonded to four S atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four SnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.31–2.47 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with four ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.42–2.44 Å. In the second Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra and corners with three ZnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.40–2.53 Å. In the third Sn site, Sn is bonded to four S atoms to form SnS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with three equivalent SnS4 tetrahedra. All Sn–S bond lengths are 2.42 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are ten inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four Zn atoms. In the second S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the third S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fourth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the sixth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the seventh S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the eighth S site, S is bonded in a tetrahedral geometry to three equivalent Zn and one Sn atom. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to one Na, one Zn, and one Sn atom. In the tenth S site, S is bonded in a trigonal non-coplanar geometry to one Na and two Sn atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the second O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the third O site, O is bonded in a distorted water-like geometry to three Na and two H atoms. In the fourth O site, O is bonded in a distorted water-like geometry to three Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Zn5Pb by Materials Project

Nd2Zn5Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 2-coordinate geometry to thirteen Zn and two equivalent Pb atoms. There are a spread of Nd–Zn bond distances ranging from 3.12–3.33 Å. Both Nd–Pb bond lengths are 3.38 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Zn and four equivalent Pb atoms. There are a spread of Nd–Zn bond distances ranging from 3.25–3.68 Å. All Nd–Pb bond lengths are 3.33 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Nd and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.56–2.90 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, three equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.77 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to five Nd, four equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.70 Å. Pb is bonded in a 9-coordinate geometry to six Nd and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Zn by Materials Project

Mg2Zn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form distorted MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with eight equivalent ZnMg8Zn4 cuboctahedra, edges with ten MgMg6Zn6 cuboctahedra, faces with eight ZnMg8Zn4 cuboctahedra, and faces with twelve MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.02–3.14 Å. Both Mg–Zn bond lengths are 2.99 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Zn atoms to form distorted MgMg8Zn4 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with six MgMg6Zn6 cuboctahedra, edges with twelve ZnMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are four shorter (3.03 Å) and two longer (3.10 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.01 Å. In the third Mg site, Mg is bonded to six Mg and six Zn atoms to form distorted MgMg6Zn6 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg8Zn4 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with ten MgMg10Zn2 cuboctahedra, and faces with ten ZnMg8Zn4 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (2.98 Å) and four longer (3.00 Å) Mg–Zn bond lengths. In the fourth Mg site, Mg is bonded to eight Mg and four Zn atoms to form MgMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with six ZnMg8Zn4 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, faces with four ZnMg8Zn4 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Mg bond lengths are 3.10 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg8Zn4 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.10 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to eight Mg and four Zn atoms to form distorted ZnMg8Zn4 cuboctahedra that share corners with six equivalent MgMg8Zn4 cuboctahedra, corners with twelve ZnMg8Zn4 cuboctahedra, edges with three equivalent ZnMg8Zn4 cuboctahedra, edges with fifteen MgMg10Zn2 cuboctahedra, faces with six ZnMg8Zn4 cuboctahedra, and faces with fourteen MgMg10Zn2 cuboctahedra. Both Zn–Zn bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaZn2P3O19 by Materials Project

NaZn2P3O19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.66 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.96 Å) and two longer (2.08 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a distorted square co-planar geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.00–2.57 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.68 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eleventh O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.30 Å. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one O atom. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MgZn5(BH4)15 by Materials Project

Li3MgZn5(BH4)15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of two Li3MgZn5(BH4)15 frameworks. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven H atoms to form distorted LiH7 pentagonal bipyramids that share a cornercorner with one BH4 tetrahedra and edges with three BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 2.08–2.27 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.95 Å) and two longer (2.01 Å) Li–H bond length. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.06–2.13 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.98 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is two shorter (1.84 Å) and four longer (1.91 Å) Zn–H bond length. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.86–1.90 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the second B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share a cornercorner with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. In the sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. In the seventh B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom. In the fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the ninth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twentieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in a single-bond geometry to one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Zn5Pb by Materials Project

Pr2Zn5Pb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to thirteen Zn and two equivalent Pb atoms. There are a spread of Pr–Zn bond distances ranging from 3.13–3.34 Å. Both Pr–Pb bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Zn and four equivalent Pb atoms. There are a spread of Pr–Zn bond distances ranging from 3.27–3.70 Å. All Pr–Pb bond lengths are 3.35 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.91 Å. In the second Zn site, Zn is bonded in a distorted single-bond geometry to five Pr, three equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.78 Å. In the third Zn site, Zn is bonded in a distorted single-bond geometry to five Pr, four equivalent Zn, and one Pb atom. The Zn–Pb bond length is 2.71 Å. Pb is bonded in a 9-coordinate geometry to six Pr and three Zn atoms.

36 MATERIALS SCIENCE↗