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DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is three shorter (1.94 Å) and one longer (1.99 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.11 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are three shorter (1.99 Å) and one longer (2.02 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and edges with six equivalent FeO6 octahedra. There are three shorter (2.11 Å) and three longer (2.13 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Fe3+ and two Zn2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn(SbO2)2 by Materials Project

Zn(SbO2)2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.22 Å) Zn–O bond lengths. Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.97 Å) and two longer (2.03 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sb3+ atom.

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Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form distorted corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.00 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(HO)2 by Materials Project

Zn(OH)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.01 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Zn(CuO2)2 by Materials Project

Zn(CuO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.86 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.16–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu2 tetrahedra. In the second O2- site, O2- is bonded to two Cu3+ and two equivalent Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Cu2 tetrahedra.

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Materials Data on Zn(AgO2)2 by Materials Project

Zn(AgO2)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.04 Å) and two longer (2.08 Å) Ag–O bond lengths. Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Zn–O bond lengths are 1.98 Å. O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ag3+ and one Zn2+ atom.

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Materials Data on Zn(NO3)2 by Materials Project

Zn(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.16 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.

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Materials Data on Zn(PtO2)3 by Materials Project

Zn(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.45 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Pt2 tetrahedra.

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Materials Data on Zn(PO3)2 by Materials Project

Zn(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–57°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoS2)4 by Materials Project

Zn(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Co–S bond lengths are 2.28 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.24 Å) and two longer (2.27 Å) Co–S bond lengths. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Co+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoS2)4 by Materials Project

Zn(CoS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six S2- atoms to form CoS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CoS6 octahedra. There are four shorter (2.24 Å) and two longer (2.26 Å) Co–S bond lengths. In the second Co+3.50+ site, Co+3.50+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–S bond lengths are 2.29 Å. Zn2+ is bonded to six equivalent S2- atoms to form distorted ZnS6 octahedra that share corners with six equivalent CoS6 octahedra and edges with six equivalent CoS6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Co+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CrS2)4 by Materials Project

Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. There are two shorter (2.36 Å) and four longer (2.37 Å) Cr–S bond lengths. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Cr–S bond lengths are 2.41 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.56 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CrS2)4 by Materials Project

Zn(CrS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–S bond lengths are 2.41 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.38 Å. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent CrS6 octahedra and edges with six equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Zn–S bond lengths are 2.50 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Zn2+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(FeO2)2 by Materials Project

ZnFe2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.20 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO5 square pyramids, corners with four ZnO5 trigonal bipyramids, edges with four FeO6 octahedra, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 square pyramids that share corners with four FeO6 octahedra, corners with four ZnO5 trigonal bipyramids, edges with two equivalent FeO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with four FeO6 octahedra, corners with four FeO5 square pyramids, an edgeedge with one FeO5 square pyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Zn–O bond distances ranging from 2.06–2.12 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded to three Fe3+ and one Zn2+ atom to form distorted corner-sharing OZnFe3 tetrahedra. In the fifth O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms. In the seventh O2- site, O2- is bonded in a square co-planar geometry to two equivalent Fe3+ and two equivalent Zn2+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Zn2+ atoms.

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DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.91–2.01 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Ni–O bond distances ranging from 1.94–2.05 Å. Zn2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zn–O bond distances ranging from 2.19–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to three equivalent Ni3+ and two equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing OZn2Ni3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ni3+ and two equivalent Zn2+ atoms.

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Materials Data on Zn(FeS2)4 by Materials Project

Zn(FeS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six equivalent S+1.50- atoms to form FeS6 octahedra that share corners with six equivalent ZnS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Fe–S bond lengths are 2.33 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six S+1.50- atoms to form FeS6 octahedra that share edges with two equivalent ZnS6 octahedra and edges with six FeS6 octahedra. There are four shorter (2.29 Å) and two longer (2.31 Å) Fe–S bond lengths. Zn2+ is bonded to six equivalent S+1.50- atoms to form ZnS6 octahedra that share corners with six equivalent FeS6 octahedra and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zn–S bond lengths are 2.47 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a rectangular see-saw-like geometry to three Fe+2.50+ and one Zn2+ atom. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn(MoO2)4 by Materials Project

Zn(MoO2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.00–2.15 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.11–2.19 Å. In the third Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the fourth Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mo–O bond distances ranging from 1.98–2.19 Å. Zn2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.12 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mo+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mo+3.50+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded to three Mo+3.50+ and one Zn2+ atom to form distorted corner-sharing OZnMo3 tetrahedra. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+3.50+ atoms.

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