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DOE OSTI2020

Materials Data on Zn5P6(H3O5)6 by Materials Project

Zn5P6(HO2)14(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Zn5P6(HO2)14 framework. In the Zn5P6(HO2)14 framework, 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 four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 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 is two shorter (1.97 Å) and two longer (1.98 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 two equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.13 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 ZnO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fourth 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 fifth 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 sixth 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 seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Zn, one P, and one H atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Zn, one P, and one H atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Zn, one P, and one H 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 one Zn and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one P and one H atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zn and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4SO13 by Materials Project

Zn4SO13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn4SO13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.33 Å. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2MgZn5(AsO4)6 by Materials Project

Na2MgZn5(AsO4)6 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted square co-planar geometry to four O atoms. There are two shorter (2.36 Å) and two longer (2.43 Å) Na–O bond lengths. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. 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 six AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.17 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.19 Å. There are four inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There is two shorter (1.72 Å) and two 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 a cornercorner with one MgO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. All As–O bond lengths are 1.74 Å. In the fourth As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are twelve 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 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 distorted trigonal planar geometry to one Mg, one Zn, and one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom. In the seventh O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the eighth O site, O is bonded to two Na, one Zn, and one As atom to form a mixture of distorted edge and corner-sharing ONa2ZnAs trigonal pyramids. In the ninth O site, O is bonded in a 4-coordinate geometry to one Mg, one Zn, and one As atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Zn and one As atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one As atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Zn and one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Zn by Materials Project

Mg5Zn is beta-derived structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are three shorter (3.04 Å) and three longer (3.24 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.04 Å. In the third Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Zn bond lengths are 3.04 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.21 Å. Both Mg–Zn bond lengths are 3.21 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg9Zn3 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.04–3.24 Å. All Mg–Zn bond lengths are 3.04 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are two shorter (3.01 Å) and one longer (3.08 Å) Mg–Mg bond lengths. Both Mg–Zn bond lengths are 3.21 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. Both Mg–Zn bond lengths are 3.21 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Zn atoms to form MgMg10Zn2 cuboctahedra that share corners with eighteen MgMg10Zn2 cuboctahedra, edges with four equivalent ZnMg12 cuboctahedra, edges with fourteen MgMg9Zn3 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.01–3.24 Å. Both Mg–Zn bond lengths are 3.21 Å. In the tenth Mg site, Mg is bonded to nine Mg and three equivalent Zn atoms to form distorted MgMg9Zn3 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with eighteen MgMg10Zn2 cuboctahedra, faces with four equivalent ZnMg12 cuboctahedra, and faces with sixteen MgMg10Zn2 cuboctahedra. There are three shorter (3.04 Å) and one longer (3.24 Å) Mg–Mg bond lengths. All Mg–Zn bond lengths are 3.04 Å. Zn is bonded to twelve Mg atoms to form ZnMg12 cuboctahedra that share corners with six equivalent ZnMg12 cuboctahedra, corners with twelve MgMg9Zn3 cuboctahedra, edges with six equivalent ZnMg12 cuboctahedra, edges with twelve MgMg10Zn2 cuboctahedra, and faces with twenty MgMg10Zn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Zn23 by Materials Project

Tb6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Tb–Zn bond distances ranging from 3.09–3.23 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Tb and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.83 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.72 Å. In the third Zn site, Zn is bonded to four equivalent Tb and eight Zn atoms to form a mixture of corner and face-sharing ZnTb4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.78 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Tb and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6Zn23 by Materials Project

Ho6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Ho–Zn bond distances ranging from 3.08–3.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ho and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.82 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.69 Å. In the third Zn site, Zn is bonded to four equivalent Ho and eight Zn atoms to form a mixture of face and corner-sharing ZnHo4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Ho and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd6Zn23 by Materials Project

Gd6Zn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to twelve Zn atoms. There are a spread of Gd–Zn bond distances ranging from 3.13–3.27 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to three equivalent Gd and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.84 Å. In the second Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.75 Å. In the third Zn site, Zn is bonded to four equivalent Gd and eight Zn atoms to form a mixture of face and corner-sharing ZnGd4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Gd and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Zn5Sn by Materials Project

Nd2Zn5Sn 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 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.14–3.34 Å. Both Nd–Sn bond lengths are 3.36 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Nd–Zn bond distances ranging from 3.23–3.64 Å. All Nd–Sn bond lengths are 3.32 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 2.56–2.91 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, four Zn, and one Sn atom. The Zn–Zn bond length is 2.56 Å. The Zn–Sn bond length is 2.71 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Nd, six Zn, and one Sn atom. The Zn–Sn bond length is 2.64 Å. Sn is bonded in a 9-coordinate geometry to six Nd and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn9Ga3Mo2 by Materials Project

Mo2Zn9Ga3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mo is bonded to nine Zn and three equivalent Ga atoms to form corner-sharing MoZn9Ga3 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Mo–Zn bond lengths. All Mo–Ga bond lengths are 2.65 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Mo and eight Zn atoms. There are four shorter (2.70 Å) and four longer (2.75 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Mo, six Zn, and two equivalent Ga atoms. There are two shorter (2.63 Å) and two longer (2.86 Å) Zn–Zn bond lengths. Both Zn–Ga bond lengths are 2.77 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Mo, six Zn, and two equivalent Ga atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.86 Å. Both Zn–Ga bond lengths are 2.77 Å. Ga is bonded in a 10-coordinate geometry to two equivalent Mo, four equivalent Zn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Zn5Sn by Materials Project

La2Zn5Sn 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 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.34 Å. Both La–Sn bond lengths are 3.41 Å. In the second La site, La is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of La–Zn bond distances ranging from 3.27–3.67 Å. All La–Sn bond lengths are 3.37 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.98 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Sn atom. The Zn–Zn bond length is 2.58 Å. The Zn–Sn bond length is 2.73 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five La, six Zn, and one Sn atom. The Zn–Sn bond length is 2.67 Å. Sn is bonded in a 9-coordinate geometry to six La and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(Zn10Fe)2 by Materials Project

Tb(FeZn10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to sixteen Zn atoms. There are four shorter (3.05 Å) and twelve longer (3.13 Å) Tb–Zn bond lengths. Fe is bonded to twelve Zn atoms to form FeZn12 cuboctahedra that share corners with six equivalent FeZn12 cuboctahedra, edges with eighteen equivalent ZnTbZn10Fe cuboctahedra, and faces with six equivalent ZnTbZn10Fe cuboctahedra. There are six shorter (2.49 Å) and six longer (2.70 Å) Fe–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 Fe and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Tb and twelve equivalent Zn atoms. All Zn–Zn bond lengths are 3.02 Å. In the third Zn site, Zn is bonded to one Tb, one Fe, and ten Zn atoms to form distorted ZnTbZn10Fe cuboctahedra that share corners with fifteen equivalent ZnTbZn10Fe cuboctahedra, edges with two equivalent ZnTbZn10Fe cuboctahedra, edges with three equivalent FeZn12 cuboctahedra, a faceface with one FeZn12 cuboctahedra, and faces with fifteen equivalent ZnTbZn10Fe cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Zn4Bi9 by Materials Project

Ca9Zn4Bi9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to two equivalent Zn and six Bi atoms. Both Ca–Zn bond lengths are 3.61 Å. There are two shorter (3.28 Å) and four longer (3.38 Å) Ca–Bi bond lengths. In the second Ca site, Ca is bonded to six Bi atoms to form a mixture of edge and corner-sharing CaBi6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ca–Bi bond distances ranging from 3.25–3.46 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to one Zn and six Bi atoms. The Ca–Zn bond length is 3.31 Å. There are a spread of Ca–Bi bond distances ranging from 3.32–3.44 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Zn and five Bi atoms. Both Ca–Zn bond lengths are 3.22 Å. There are a spread of Ca–Bi bond distances ranging from 3.20–3.33 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to four Zn and five Bi atoms. There are two shorter (3.23 Å) and two longer (3.57 Å) Ca–Zn bond lengths. There are a spread of Ca–Bi bond distances ranging from 3.27–3.36 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to six Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.79–3.11 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to two equivalent Ca and four Bi atoms. There are a spread of Zn–Bi bond distances ranging from 2.82–2.93 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to six Ca and two Zn atoms. In the second Bi site, Bi is bonded to six Ca and one Zn atom to form a mixture of distorted edge and corner-sharing BiCa6Zn pentagonal bipyramids. In the third Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to six Ca and two equivalent Zn atoms. In the fifth Bi site, Bi is bonded in a 7-coordinate geometry to five Ca and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3FeP3O14 by Materials Project

FeZn3P3O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with four PO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 67°. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO4 tetrahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.18 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 FeO6 octahedra, corners with three equivalent ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Zn and one P 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 150 degrees geometry to one Zn and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Fe atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Zn and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Fe, one Zn, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Ru)2 by Materials Project

U(RuZn10)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 (3.08 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Ru is bonded to twelve Zn atoms to form RuZn12 cuboctahedra that share corners with six equivalent RuZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Ru cuboctahedra, and faces with six equivalent ZnUZn10Ru cuboctahedra. There are six shorter (2.52 Å) and six longer (2.77 Å) Ru–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 Ru and six equivalent Zn atoms. There are two shorter (2.68 Å) and four longer (2.81 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded to one U, one Ru, and ten Zn atoms to form distorted ZnUZn10Ru cuboctahedra that share corners with fifteen equivalent ZnUZn10Ru cuboctahedra, edges with two equivalent ZnUZn10Ru cuboctahedra, edges with three equivalent RuZn12 cuboctahedra, a faceface with one RuZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Ru cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Os)2 by Materials Project

UOs2Zn20 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 (3.10 Å) and twelve longer (3.13 Å) U–Zn bond lengths. Os is bonded to twelve Zn atoms to form OsZn12 cuboctahedra that share corners with six equivalent OsZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Os cuboctahedra, and faces with six equivalent ZnUZn10Os cuboctahedra. There are six shorter (2.54 Å) and six longer (2.81 Å) Os–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 3.04 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Os 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 Os, and ten Zn atoms to form distorted ZnUZn10Os cuboctahedra that share corners with fifteen equivalent ZnUZn10Os cuboctahedra, edges with two equivalent ZnUZn10Os cuboctahedra, edges with three equivalent OsZn12 cuboctahedra, a faceface with one OsZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Os cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.64–2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsZn3(PO4)3 by Materials Project

CsZn3(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.49 Å. 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 two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.02 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. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 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 corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 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 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, 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 distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zn, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Mg4Zn11 by Materials Project

Ca3Mg4Zn11 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 11-coordinate geometry to five Mg and ten Zn atoms. There are one shorter (3.23 Å) and four longer (3.40 Å) Ca–Mg bond lengths. There are a spread of Ca–Zn bond distances ranging from 3.23–3.36 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Zn atoms. All Mg–Zn bond lengths are 2.92 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ca and eight Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.62–2.92 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Ca, three Mg, and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.93–3.02 Å. In the second Zn site, Zn is bonded in a distorted bent 120 degrees geometry to two equivalent Ca, two equivalent Mg, and six Zn atoms. Both Zn–Zn bond lengths are 2.73 Å. In the third Zn site, Zn is bonded in a 3-coordinate geometry to three equivalent Ca, three equivalent Mg, and six Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Zn10Co)2 by Materials Project

U(CoZn10)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 (3.04 Å) and twelve longer (3.10 Å) U–Zn bond lengths. Co is bonded to twelve Zn atoms to form CoZn12 cuboctahedra that share corners with six equivalent CoZn12 cuboctahedra, edges with eighteen equivalent ZnUZn10Co cuboctahedra, and faces with six equivalent ZnUZn10Co cuboctahedra. There are six shorter (2.49 Å) and six longer (2.73 Å) Co–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 3.00 Å. In the second Zn site, Zn is bonded in a distorted linear geometry to two equivalent Co and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.77 Å. In the third Zn site, Zn is bonded to one U, one Co, and ten Zn atoms to form distorted ZnUZn10Co cuboctahedra that share corners with fifteen equivalent ZnUZn10Co cuboctahedra, edges with two equivalent ZnUZn10Co cuboctahedra, edges with three equivalent CoZn12 cuboctahedra, a faceface with one CoZn12 cuboctahedra, and faces with fifteen equivalent ZnUZn10Co cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.61–2.84 Å.

36 MATERIALS SCIENCE↗