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Materials Data on Zn2As2O9 by Materials Project

Zn2As2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.25 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 five ZnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of As–O bond distances ranging from 1.68–1.79 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of As–O bond distances ranging from 1.67–1.81 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the sixth O site, O is bonded in a single-bond geometry to one Zn atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two As atoms.

36 MATERIALS SCIENCE↗

Materials Data on Zn5Pd3 by Materials Project

Pd3Zn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted body-centered cubic geometry to nine Zn atoms. There are eight shorter (2.66 Å) and one longer (3.07 Å) Pd–Zn bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pd–Zn bond lengths are 2.66 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to four equivalent Pd and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight Pd atoms. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Pd and eight equivalent Zn atoms.

36 MATERIALS SCIENCE↗

Materials Data on ZnAsO5 by Materials Project

ZnAsO5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ZnAsO5 sheets oriented in the (0, 0, 1) direction. 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 five AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.19 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with five AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.21 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 five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There is one shorter (1.73 Å) and three longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of As–O bond distances ranging from 1.72–1.75 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the second O site, O is bonded in a single-bond geometry to one Zn atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one As atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one As atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Zn and one As 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 distorted trigonal planar geometry to two equivalent Zn and one As atom. In the tenth O site, O is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗

Materials Data on Tb3ZnAu5 by Materials Project

Tb3Au5Zn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 4-coordinate geometry to ten Au and one Zn atom. There are a spread of Tb–Au bond distances ranging from 2.96–3.37 Å. The Tb–Zn bond length is 3.16 Å. In the second Tb site, Tb is bonded in a 4-coordinate geometry to ten Au and one Zn atom. There are a spread of Tb–Au bond distances ranging from 2.96–3.42 Å. The Tb–Zn bond length is 3.23 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to ten Au atoms. There are a spread of Tb–Au bond distances ranging from 2.95–3.67 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to ten Au atoms. There are a spread of Tb–Au bond distances ranging from 3.01–3.38 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 4-coordinate geometry to six Tb, five Au, and two Zn atoms. There are a spread of Au–Au bond distances ranging from 2.89–3.16 Å. There are one shorter (2.72 Å) and one longer (2.73 Å) Au–Zn bond lengths. In the second Au site, Au is bonded in a 4-coordinate geometry to six Tb, four Au, and one Zn atom. There are a spread of Au–Au bond distances ranging from 2.92–3.24 Å. The Au–Zn bond length is 2.72 Å. In the third Au site, Au is bonded in a 11-coordinate geometry to six Tb, four Au, and one Zn atom. There are one shorter (2.94 Å) and one longer (3.25 Å) Au–Au bond lengths. The Au–Zn bond length is 2.69 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to one Tb and six Au atoms. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one Tb and six Au atoms.

36 MATERIALS SCIENCE↗

Materials Data on LaZn4Ni by Materials Project

LaNiZn4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to three equivalent Ni and fifteen Zn atoms. All La–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and twelve longer (3.41 Å) La–Zn bond lengths. Ni is bonded to three equivalent La and nine Zn atoms to form distorted NiLa3Zn9 cuboctahedra that share corners with twenty-one ZnLa3Zn6Ni3 cuboctahedra, edges with six equivalent NiLa3Zn9 cuboctahedra, faces with two equivalent NiLa3Zn9 cuboctahedra, and faces with twenty-one ZnLa3Zn6Ni3 cuboctahedra. There are six shorter (2.61 Å) and three longer (3.06 Å) Ni–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent La, three equivalent Ni, and six equivalent Zn atoms to form ZnLa3Zn6Ni3 cuboctahedra that share corners with nine equivalent NiLa3Zn9 cuboctahedra, corners with twelve equivalent ZnLa4Zn6Ni2 cuboctahedra, edges with six equivalent ZnLa3Zn6Ni3 cuboctahedra, faces with three equivalent NiLa3Zn9 cuboctahedra, and faces with twenty ZnLa3Zn6Ni3 cuboctahedra. All Zn–Zn bond lengths are 2.65 Å. In the second Zn site, Zn is bonded to four equivalent La, two equivalent Ni, and six Zn atoms to form distorted ZnLa4Zn6Ni2 cuboctahedra that share corners with four equivalent NiLa3Zn9 cuboctahedra, corners with twenty ZnLa3Zn6Ni3 cuboctahedra, edges with ten equivalent ZnLa4Zn6Ni2 cuboctahedra, faces with six equivalent NiLa3Zn9 cuboctahedra, and faces with sixteen ZnLa3Zn6Ni3 cuboctahedra. There are two shorter (2.60 Å) and two longer (2.71 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗

Materials Data on HfZn2Ga by Materials Project

HfZn2Ga crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded to six equivalent Hf, three equivalent Zn, and three equivalent Ga atoms to form distorted HfHf6Zn3Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnHf3Zn9 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Hf–Hf bond lengths are 2.99 Å. All Hf–Zn bond lengths are 2.96 Å. All Hf–Ga bond lengths are 2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Hf and nine Zn atoms to form distorted ZnHf3Zn9 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. There are three shorter (2.74 Å) and six longer (2.99 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to nine Zn and three equivalent Ga atoms to form distorted ZnZn9Ga3 cuboctahedra that share corners with six equivalent HfHf6Zn3Ga3 cuboctahedra, corners with six equivalent ZnZn9Ga3 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent GaHf3Zn3Ga6 cuboctahedra, and faces with twelve ZnHf3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.99 Å. All Zn–Ga bond lengths are 2.84 Å. Ga is bonded to three equivalent Hf, three equivalent Zn, and six equivalent Ga atoms to form distorted GaHf3Zn3Ga6 cuboctahedra that share corners with six equivalent ZnHf3Zn9 cuboctahedra, corners with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with six equivalent HfHf6Zn3Ga3 cuboctahedra, edges with six equivalent GaHf3Zn3Ga6 cuboctahedra, edges with twelve ZnHf3Zn9 cuboctahedra, faces with six equivalent HfHf6Zn3Ga3 cuboctahedra, faces with six equivalent ZnZn9Ga3 cuboctahedra, and faces with six equivalent GaHf3Zn3Ga6 cuboctahedra. All Ga–Ga bond lengths are 2.99 Å.

36 MATERIALS SCIENCE↗

Materials Data on Mn12Zn4CN3 by Materials Project

Mn12Zn4CN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a linear geometry to four equivalent Zn, one C, and one N atom. All Mn–Zn bond lengths are 2.73 Å. The Mn–C bond length is 1.92 Å. The Mn–N bond length is 1.90 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two N atoms. All Mn–Zn bond lengths are 2.73 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–N bond length. In the third Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent C atoms. All Mn–Zn bond lengths are 2.70 Å. Both Mn–C bond lengths are 1.93 Å. In the fourth Mn site, Mn is bonded in a linear geometry to four Zn and two equivalent N atoms. There are two shorter (2.70 Å) and two longer (2.73 Å) Mn–Zn bond lengths. Both Mn–N bond lengths are 1.93 Å. In the fifth Mn site, Mn is bonded in a linear geometry to four equivalent Zn and two equivalent N atoms. All Mn–Zn bond lengths are 2.71 Å. Both Mn–N bond lengths are 1.93 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, faces with four equivalent CMn6 octahedra, and faces with four equivalent NMn6 octahedra. In the second Zn site, Zn is bonded to twelve Mn atoms to form ZnMn12 cuboctahedra that share corners with twelve ZnMn12 cuboctahedra, faces with six ZnMn12 cuboctahedra, and faces with eight NMn6 octahedra. C is bonded to six Mn atoms to form CMn6 octahedra that share corners with two equivalent NMn6 octahedra, corners with four equivalent CMn6 octahedra, and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent N sites. In the first N site, N is bonded to six Mn atoms to form NMn6 octahedra that share a cornercorner with one CMn6 octahedra, corners with five NMn6 octahedra, and faces with eight ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Mn atoms to form NMn6 octahedra that share corners with six NMn6 octahedra and faces with eight equivalent ZnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

Materials Data on Zn5H2(NO7)2 by Materials Project

Zn5(HO4)2(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four nitric acid molecules and two Zn5(HO4)2 sheets oriented in the (1, 0, 0) direction. In each Zn5(HO4)2 sheet, 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 equivalent ZnHO3 tetrahedra and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.01–2.07 Å. In the second Zn site, Zn is bonded to one H and three O atoms to form corner-sharing ZnHO3 tetrahedra. The corner-sharing octahedra tilt angles range from 55–56°. The Zn–H bond length is 1.67 Å. There is one shorter (1.94 Å) and two longer (1.95 Å) Zn–O bond length. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent ZnHO3 tetrahedra and edges with four equivalent ZnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Zn–O bond lengths. H is bonded in a single-bond geometry to one Zn atom. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the second O site, O is bonded in a trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ba20Zn5Hg99 by Materials Project

Ba20Hg99Zn5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eighteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.78–3.86 Å. In the second Ba site, Ba is bonded in a 1-coordinate geometry to seventeen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.56–4.04 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.42–3.69 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.72–3.99 Å. There are twelve inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to three equivalent Ba, three equivalent Hg, and one Zn atom. All Hg–Hg bond lengths are 3.18 Å. The Hg–Zn bond length is 2.95 Å. In the second Hg site, Hg is bonded in a distorted trigonal planar geometry to three Ba atoms. In the third Hg site, Hg is bonded in a 7-coordinate geometry to four Ba and four Hg atoms. There are a spread of Hg–Hg bond distances ranging from 2.97–3.07 Å. In the fourth Hg site, Hg is bonded to three equivalent Ba and nine Hg atoms to form face-sharing HgBa3Hg9 cuboctahedra. There are three shorter (3.26 Å) and three longer (3.29 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a tetrahedral geometry to four equivalent Ba atoms. In the sixth Hg site, Hg is bonded in a 9-coordinate geometry to four Ba, four Hg, and one Zn atom. There are one shorter (3.10 Å) and one longer (3.24 Å) Hg–Hg bond lengths. The Hg–Zn bond length is 3.23 Å. In the seventh Hg site, Hg is bonded in a distorted q6 geometry to three equivalent Ba and six Hg atoms. There are three shorter (3.16 Å) and three longer (3.21 Å) Hg–Hg bond lengths. In the eighth Hg site, Hg is bonded in a 2-coordinate geometry to three equivalent Ba, six Hg, and two Zn atoms. All Hg–Hg bond lengths are 3.28 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Hg–Zn bond lengths. In the ninth Hg site, Hg is bonded in a 8-coordinate geometry to four Ba, six Hg, and one Zn atom. The Hg–Zn bond length is 2.98 Å. In the tenth Hg site, Hg is bonded in a 10-coordinate geometry to two Ba and eight Hg atoms. There are two shorter (3.18 Å) and two longer (3.39 Å) Hg–Hg bond lengths. In the eleventh Hg site, Hg is bonded in a distorted single-bond geometry to three Ba, three Hg, and one Zn atom. The Hg–Zn bond length is 2.75 Å. In the twelfth Hg site, Hg is bonded in a 8-coordinate geometry to three Ba and five Hg atoms. There are one shorter (2.97 Å) and two longer (3.04 Å) Hg–Hg bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight Hg atoms. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight Hg atoms.

36 MATERIALS SCIENCE↗

Materials Data on Na2Zn2P2O11 by Materials Project

Na2Zn2P2O11 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.70 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.68 Å. There are two inequivalent Zn sites. In the first 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 1.96–1.99 Å. In the second 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 1.93–1.99 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zn, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Zn, and one P atom. In the seventh O site, O is bonded in a 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 Na and one O atom. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Zn, and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one O atom.

36 MATERIALS SCIENCE↗

Materials Data on K2Na6Zn4Si14O45 by Materials Project

K2Na6Zn4Si14O45 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.44 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.72 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.96 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–3.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Na, one Zn, and one Si atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zn and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Na, one Zn, and one Si atom. In the thirteenth O site, O is bonded to two equivalent Na, one Zn, and one Si atom to form corner-sharing ONa2ZnSi tetrahedra. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to one Na atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.23 Å. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the twenty-third O site, O is bonded in a distorted L-shaped geometry to one K and one Na atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗

Stabilizing Zinc Anode Reactions by Polyethylene Oxide Polymer in Mild Aqueous Electrolytes

Abstract Zn dendrites growth and poor cycling stability are significant challenges for rechargeable aqueous Zn batteries. Zn metal deposition‐dissolution in aqueous electrolytes is typically determined by Zn anode–electrolyte interfaces. In this work, the role of a long‐chain polyethylene oxide (PEO) polymer as a multifunctional electrolyte additive in stabilizing Zn metal anodes is reported. PEO molecules suppress Zn 2+ ion transfer kinetics and regulate Zn 2+ ion concentration in the vicinity of Zn anodes through interactions between ether groups of PEO and Zn 2+ ions. The suppressed Zn 2+ ion transfer kinetics and homogeneous Zn 2+ ion distribution at the interface promotes dendrite‐free homogeneous Zn deposition. In addition, electrochemically inert PEO molecules adsorbed onto Zn anodes can protect the anode surfaces from H 2 generation and, thereby, enhance their electrochemical stability. Stable cycling over 3000 h and high reversibility (Coulombic efficiency > 99.5%) of Zn anodes is demonstrated in 1 m ZnSO 4 electrolyte with 0.5 wt% PEO. This finding provides helpful insights into the mechanism of Zn metal anodes stabilization by low‐cost multifunctional polymer electrolyte additives that stabilize interfacial reactions.

Jin, Yan↗

Materials Data on Ce2(ZnGe2)3 by Materials Project

Ce2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.30 Å) Ce–Zn bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.11–3.23 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.39 Å) Ce–Zn bond lengths. There are a spread of Ce–Ge bond distances ranging from 3.11–3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Ce and four Ge atoms to form a mixture of distorted edge and face-sharing ZnCe4Ge4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.69 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four Ce and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.59 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to two Ce, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Ce and five Zn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Ce and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗

Materials Data on Nd2(ZnGe2)3 by Materials Project

Nd2(ZnGe2)3 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 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.42 Å) Nd–Zn bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.20 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.27 Å) and four longer (3.35 Å) Nd–Zn bond lengths. There are a spread of Nd–Ge bond distances ranging from 3.12–3.21 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 5-coordinate geometry to four Nd and five Ge atoms. There are one shorter (2.52 Å) and four longer (2.60 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded to four Nd and four Ge atoms to form a mixture of distorted edge and face-sharing ZnNd4Ge4 tetrahedra. There are two shorter (2.61 Å) and two longer (2.68 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Nd and five Zn atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two Nd, one Zn, and three equivalent Ge atoms. There are one shorter (2.50 Å) and two longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Nd and four equivalent Zn atoms.

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Materials Data on Pr2(ZnGe2)3 by Materials Project

Pr2(ZnGe2)3 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 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.35 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.13–3.23 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.14–3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Pr and four Ge atoms to form a mixture of distorted face and edge-sharing ZnPr4Ge4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.68 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.62 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two Pr, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Pr and five Zn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr and four equivalent Zn atoms.

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Materials Data on ZnS by Materials Project

ZnS is Moissanite 9R-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the eighth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the ninth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the tenth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the eleventh S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.

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Materials Data on La2(ZnGe2)3 by Materials Project

La2(ZnGe2)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.32 Å) and four longer (3.37 Å) La–Zn bond lengths. There are a spread of La–Ge bond distances ranging from 3.17–3.24 Å. In the second La site, La is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.32 Å) and four longer (3.43 Å) La–Zn bond lengths. There are two shorter (3.17 Å) and six longer (3.23 Å) La–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four La and four Ge atoms to form a mixture of distorted edge and face-sharing ZnLa4Ge4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.67 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four La and five Ge atoms. There are one shorter (2.57 Å) and four longer (2.64 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two La, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four La and four equivalent Zn atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four La and five Zn atoms.

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Materials Data on Zn7(SbO6)2 by Materials Project

Zn7Sb2O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.24 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. All Zn–O bond lengths are 2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zn–O bond distances ranging from 1.95–2.15 Å. In the ninth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the tenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. In the eleventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.21 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. All Zn–O bond lengths are 2.01 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.21 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the second O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗