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DOE OSTI2020

Materials Data on Ba17Er16Zn8Pt4O57 by Materials Project

Ba17Er16Pt4Zn8O57 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.26 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.34 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.33 Å. In the fifth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are two shorter (2.87 Å) and eight longer (2.93 Å) Ba–O bond lengths. There are four inequivalent Er sites. In the first Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, edges with three ErO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Er–O bond distances ranging from 2.27–2.39 Å. In the second Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share a cornercorner with one ErO7 pentagonal bipyramid, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ErO7 pentagonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.28–2.43 Å. In the third Er site, Er is bonded to seven O atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent ErO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Er–O bond distances ranging from 2.22–2.53 Å. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two ErO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 2.05–2.11 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Zn–O bond distances ranging from 1.96–2.15 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids and edges with two equivalent ErO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are ten inequivalent O sites. In the first O site, O is bonded to two Ba, three Er, and one Zn atom to form distorted OBa2Er3Zn octahedra that share corners with ten OBa4ErZn octahedra, edges with two equivalent OBa2Er3Zn octahedra, and faces with four OBa2Er4 octahedra. The corner-sharing octahedra tilt angles range from 0–76°. In the second O site, O is bonded to three Ba, one Er, one Pt, and one Zn atom to form distorted OBa3ErZnPt octahedra that share corners with eight OBa4ErZn octahedra and faces with five OBa5Zn octahedra. The corner-sharing octahedra tilt angles range from 47–58°. In the third O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the fourth O site, O is bonded to four Ba, one Er, and one Pt atom to form distorted OBa4ErPt octahedra that share corners with eight OBa4ErZn octahedra, edges with five OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 3–59°. In the fifth O site, O is bonded in a 6-coordinate geometry to three Ba, two Er, and one Pt atom. In the sixth O site, O is bonded to four Ba, one Er, and one Zn atom to form distorted OBa4ErZn octahedra that share corners with nine OBa4ErZn octahedra, edges with five OBa5Zn octahedra, and faces with two equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the seventh O site, O is bonded in a 4-coordinate geometry to two Ba, three Er, and one Zn atom. In the eighth O site, O is bonded to five Ba and one Zn atom to form distorted OBa5Zn octahedra that share corners with eight OBa5Zn octahedra, edges with eight OBa4ErZn octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 13–55°. In the ninth O site, O is bonded to four equivalent Ba, one Er, and one Pt atom to form OBa4ErPt octahedra that share corners with nine OBa4ErPt octahedra, edges with five equivalent OBa4ErPt octahedra, and faces with two equivalent OBa3ErZnPt octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the tenth O site, O is bonded to two equivalent Ba and four equivalent Er atoms to form OBa2Er4 octahedra that share corners with ten OBa2Er4 octahedra and faces with eight equivalent OBa2Er3Zn octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.73–2.98 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to five equivalent Mg and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.64 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlZn2Tc by Materials Project

TcZn2Tl crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tc is bonded in a distorted body-centered cubic geometry to ten Zn and four equivalent Tl atoms. There are four shorter (2.81 Å) and six longer (3.24 Å) Tc–Zn bond lengths. All Tc–Tl bond lengths are 2.81 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Tc, four equivalent Zn, and four equivalent Tl atoms. All Zn–Zn bond lengths are 2.81 Å. All Zn–Tl bond lengths are 2.81 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to four equivalent Tc and four equivalent Zn atoms. Tl is bonded in a distorted body-centered cubic geometry to four equivalent Tc and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZn5 by Materials Project

SrZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.23 Å) and twelve longer (3.51 Å) Sr–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.66 Å. In the second Zn site, Zn is bonded to four equivalent Sr and eight Zn atoms to form a mixture of edge, face, and corner-sharing ZnSr4Zn8 cuboctahedra. All Zn–Zn bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn3 by Materials Project

Zn3Ce crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.06–3.49 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five equivalent Ce and six equivalent Zn atoms. There are two shorter (2.75 Å) and four longer (2.77 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ce and five Zn atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Zn3N by Materials Project

Ti3Zn3N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a bent 150 degrees geometry to six Zn and two equivalent N atoms. There are a spread of Ti–Zn bond distances ranging from 2.69–3.05 Å. Both Ti–N bond lengths are 2.13 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Ti and six equivalent Zn atoms to form ZnTi6Zn6 cuboctahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with fourteen ZnTi6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.51 Å. In the second Zn site, Zn is bonded to six equivalent Ti and six Zn atoms to form distorted ZnTi6Zn6 cuboctahedra that share corners with nine ZnTi6Zn6 cuboctahedra, corners with three equivalent NTi6 octahedra, faces with thirteen ZnTi6Zn6 cuboctahedra, and faces with three equivalent NTi6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Zn–Zn bond lengths are 2.77 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent ZnTi6Zn6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent ZnTi6Zn6 cuboctahedra, and faces with six equivalent ZnTi6Zn6 cuboctahedra. The corner-sharing octahedral tilt angles are 34°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrZn3 by Materials Project

Zn3Zr crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded to twelve Zn atoms to form a mixture of face and corner-sharing ZrZn12 cuboctahedra. There are six shorter (2.83 Å) and six longer (2.95 Å) Zr–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–3.09 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Zr and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.72–3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZn3 by Materials Project

HfZn3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to twelve Zn atoms to form a mixture of corner and face-sharing HfZn12 cuboctahedra. There are six shorter (2.81 Å) and six longer (2.92 Å) Hf–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Hf and eight equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.73–3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(PO6)2 by Materials Project

Zn3(PO6)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.18 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.12 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There is two shorter (1.50 Å) and two longer (1.58 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Zn atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a linear geometry to two equivalent P atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Zn atoms. In the seventh O site, O is bonded in a linear geometry to two equivalent P atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.05–3.08 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, corner, and face-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. In the second Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form a mixture of edge, corner, and face-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn3 by Materials Project

ZnIn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Zn–In bond distances ranging from 3.12–3.18 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Zn–In bond distances ranging from 3.12–3.18 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are a spread of In–In bond distances ranging from 3.10–3.34 Å. In the second In site, In is bonded in a 4-coordinate geometry to four Zn and six In atoms. There are a spread of In–In bond distances ranging from 3.27–3.32 Å. In the third In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are two shorter (3.24 Å) and two longer (3.28 Å) In–In bond lengths. In the fourth In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms. There are a spread of In–In bond distances ranging from 3.10–3.35 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to four Zn and six In atoms. The In–In bond length is 3.33 Å. In the sixth In site, In is bonded in a 9-coordinate geometry to two equivalent Zn and seven In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2S2O11 by Materials Project

ZnO2Zn3(SO4)4(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; one Zn3(SO4)4 sheet oriented in the (0, 1, 0) direction; and one zinc dihydroxide molecule. In the Zn3(SO4)4 sheet, there are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a linear geometry to four O atoms. There are two shorter (1.81 Å) and two longer (2.59 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded in a tetrahedral geometry to four O atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.04 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 is one shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.52 Å) and one longer (1.64 Å) S–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 120 degrees geometry to one Zn and one S atom. In the fourth O site, O is bonded in a bent 120 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 O atom. The O–O bond length is 1.23 Å. In the eighth O site, O is bonded in a water-like geometry to one Zn and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Co4P4O23 by Materials Project

(Co2Zn(PO5)2)4(O2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four trioxidane molecules and one Co2Zn(PO5)2 framework. In the Co2Zn(PO5)2 framework, there are four inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.75–2.11 Å. In the second Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.80–2.20 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.75–2.13 Å. In the fourth Co site, Co is bonded to six O atoms to form distorted CoO6 octahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with four PO4 tetrahedra, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.82–2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.90–2.15 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Zn–O bond distances ranging from 1.94–2.04 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and corners with two ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four CoO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Co and one P atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Co, one Zn, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Co and one P atom. In the tenth O site, O is bonded in a trigonal planar geometry to one Co, one Zn, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Co and one P atom. In the twelfth O site, O is bonded in a water-like 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 P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the fifteenth O site, O is bonded in a single-bond geometry to one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Co and one P atom. In the seventeenth O site, O is bonded in a water-like geometry to two Co atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Co atoms. In the nineteenth O site, O is bonded in a water-like geometry to two Co atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded to seven Zn atoms to form a mixture of distorted edge and face-sharing MgZn7 cuboctahedra. There are a spread of Mg–Zn bond distances ranging from 2.86–2.96 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Mg and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.69–3.13 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Mg and eight Zn atoms. There are one shorter (2.63 Å) and two longer (2.94 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(PO6)2 by Materials Project

Zn3(PO5)2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Zn3(PO5)2 framework. In the Zn3(PO5)2 framework, 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 two equivalent PO4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.93 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 two equivalent ZnO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.02 Å. 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 1.53–1.59 Å. There are six 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 distorted bent 150 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 single-bond geometry to one Zn atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn5 by Materials Project

MgZn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Zn atoms to form MgZn12 cuboctahedra that share corners with eighteen equivalent ZnMg3Zn9 cuboctahedra, edges with six equivalent MgZn12 cuboctahedra, edges with twelve equivalent ZnMg2Zn10 cuboctahedra, faces with two equivalent MgZn12 cuboctahedra, and faces with eighteen ZnMg2Zn10 cuboctahedra. There are six shorter (2.77 Å) and six longer (2.90 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form ZnMg2Zn10 cuboctahedra that share corners with eighteen equivalent ZnMg2Zn10 cuboctahedra, edges with four equivalent MgZn12 cuboctahedra, edges with fourteen ZnMg2Zn10 cuboctahedra, faces with four equivalent MgZn12 cuboctahedra, and faces with sixteen ZnMg2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.72–2.87 Å. In the second Zn site, Zn is bonded to three equivalent Mg and nine Zn atoms to form distorted ZnMg3Zn9 cuboctahedra that share corners with nine equivalent MgZn12 cuboctahedra, corners with nine equivalent ZnMg3Zn9 cuboctahedra, edges with eighteen ZnMg2Zn10 cuboctahedra, faces with three equivalent MgZn12 cuboctahedra, and faces with seventeen ZnMg2Zn10 cuboctahedra. All Zn–Zn bond lengths are 2.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgZn2 by Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to four equivalent Mg and eight Zn atoms to form distorted MgMg4Zn8 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with eighteen ZnMg6Zn6 cuboctahedra, faces with ten equivalent MgMg4Zn8 cuboctahedra, and faces with ten ZnMg6Zn6 cuboctahedra. All Mg–Mg bond lengths are 2.95 Å. There are six shorter (2.87 Å) and two longer (3.03 Å) Mg–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six Zn atoms to form distorted ZnMg6Zn6 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven equivalent MgMg4Zn8 cuboctahedra, edges with eleven ZnMg6Zn6 cuboctahedra, faces with six equivalent MgMg4Zn8 cuboctahedra, and faces with fourteen ZnMg6Zn6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.73–2.95 Å. In the second Zn site, Zn is bonded to two equivalent Mg and ten Zn atoms to form distorted ZnMg2Zn10 cuboctahedra that share corners with six equivalent MgMg4Zn8 cuboctahedra, corners with twelve ZnMg6Zn6 cuboctahedra, edges with seven ZnMg6Zn6 cuboctahedra, edges with eleven equivalent MgMg4Zn8 cuboctahedra, faces with four equivalent MgMg4Zn8 cuboctahedra, and faces with sixteen ZnMg6Zn6 cuboctahedra. There are four shorter (2.83 Å) and two longer (2.95 Å) Zn–Zn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn3 by Materials Project

MnZn3 is beta-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn is bonded to six equivalent Mn and six equivalent Zn atoms to form MnMn6Zn6 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with six equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with twelve equivalent ZnMn3Zn9 cuboctahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) Mn–Mn bond lengths. There are four shorter (2.65 Å) and two longer (2.69 Å) Mn–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to three equivalent Mn and nine Zn atoms to form ZnMn3Zn9 cuboctahedra that share corners with twelve equivalent ZnMn3Zn9 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, faces with six equivalent MnMn6Zn6 cuboctahedra, and faces with twelve ZnMn3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.72–2.82 Å. In the second Zn site, Zn is bonded to twelve Zn atoms to form ZnZn12 cuboctahedra that share corners with six equivalent MnMn6Zn6 cuboctahedra, corners with six equivalent ZnZn12 cuboctahedra, edges with six equivalent MnMn6Zn6 cuboctahedra, edges with eighteen ZnMn3Zn9 cuboctahedra, and faces with eighteen ZnMn3Zn9 cuboctahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) Zn–Zn bond lengths.

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