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Materials Data on CoSO4 by Materials Project

CoSO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.19 Å) Co–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one S6+ atom.

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Materials Data on FeSO4 by Materials Project

FeSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.33 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one S6+ atom.

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Materials Data on TiFe2O5 by Materials Project

Fe2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with six equivalent FeO6 octahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with four equivalent FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Fe3+ atoms to form distorted OTi2Fe2 trigonal pyramids that share corners with four OTi2Fe2 trigonal pyramids and edges with four equivalent OTiFe3 trigonal pyramids. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Fe3+ atoms.

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Materials Data on NaCr3O8 by Materials Project

NaCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.47 Å) and four longer (2.51 Å) Na–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–63°. There are a spread of Cr–O bond distances ranging from 1.61–1.70 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (1.99 Å) and four longer (2.01 Å) Cr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Cr5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Cr5+ atom.

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Materials Data on PrMn7O12 by Materials Project

PrMn7O12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded to twelve O2- atoms to form PrO12 cuboctahedra that share faces with eight MnO6 octahedra. There are two shorter (2.67 Å) and ten longer (2.68 Å) Pr–O bond lengths. There are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are two shorter (2.01 Å) and four longer (2.03 Å) Mn–O bond lengths. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent PrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are four shorter (2.02 Å) and two longer (2.04 Å) Mn–O bond lengths. In the third Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Mn–O bond length. In the fourth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. In the fifth Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mn3+ atoms.

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Materials Data on CoSO4 by Materials Project

CoSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.30 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Co2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one S6+ atom.

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Materials Data on CrHgO4 by Materials Project

CrHgO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six equivalent HgO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.64 Å) and two longer (1.71 Å) Cr–O bond length. Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent HgO6 octahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Hg–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+ and two equivalent Hg2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one Hg2+ atom.

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Materials Data on VCrO4 by Materials Project

CrVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is two shorter (1.69 Å) and two longer (1.82 Å) V–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (1.99 Å) and four longer (2.04 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Cr3+ atom.

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Materials Data on LiScMo3O8 by Materials Project

LiScMo3O8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.72 Å) and three longer (1.92 Å) Li–O bond length. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve equivalent MoO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are three shorter (2.22 Å) and three longer (2.26 Å) Sc–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four equivalent MoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, and two equivalent Mo4+ atoms.

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Materials Data on LiMnO4 by Materials Project

LiMnO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.20 Å) Li–O bond lengths. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.61 Å) and two longer (1.63 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn7+ atom.

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Materials Data on BaV10O15 by Materials Project

BaV10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen VO6 octahedra, edges with six VO6 octahedra, and faces with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of Ba–O bond distances ranging from 2.90–3.09 Å. There are three inequivalent V+2.80+ sites. In the first V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, edges with five VO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 11–52°. There are a spread of V–O bond distances ranging from 2.07–2.12 Å. In the second V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the third V+2.80+ site, V+2.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with seven VO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six VO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of V–O bond distances ranging from 1.99–2.28 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ba2+ and four V+2.80+ atoms. In the second O2- site, O2- is bonded in an octahedral geometry to six V+2.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three V+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and four V+2.80+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four V+2.80+ atoms.

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Materials Data on BaCr10O15 by Materials Project

BaCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.97–2.22 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Cr–O bond distances ranging from 2.06–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form edge-sharing OCr6 octahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+2.80+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and four Cr+2.80+ atoms to form distorted OBaCr4 trigonal pyramids that share corners with two equivalent OBaCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OBaCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms.

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Materials Data on Ba2Nb5O9 by Materials Project

Ba2Nb5O9 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with eight equivalent BaO12 cuboctahedra, faces with five equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.89–2.99 Å. There are three inequivalent Nb+2.80+ sites. In the first Nb+2.80+ site, Nb+2.80+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.11 Å) Nb–O bond lengths. In the second Nb+2.80+ site, Nb+2.80+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.12 Å) and one longer (2.18 Å) Nb–O bond lengths. In the third Nb+2.80+ site, Nb+2.80+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.11 Å) and two longer (2.14 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Nb+2.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two Nb+2.80+ atoms. In the third O2- site, O2- is bonded to two equivalent Ba2+ and three Nb+2.80+ atoms to form a mixture of distorted corner and edge-sharing OBa2Nb3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four equivalent Nb+2.80+ atoms.

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Materials Data on C3N4 by Materials Project

C3N4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There is three shorter (1.46 Å) and one longer (1.47 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms.

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Materials Data on TmIn5Co by Materials Project

TmCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm is bonded to twelve In atoms to form TmIn12 cuboctahedra that share corners with four equivalent TmIn12 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. There are four shorter (3.22 Å) and eight longer (3.24 Å) Tm–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.71 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Tm and eight equivalent In atoms to form distorted InTm4In8 cuboctahedra that share corners with four equivalent InTm4In8 cuboctahedra, faces with four equivalent TmIn12 cuboctahedra, and faces with four equivalent InTm4In8 cuboctahedra. All In–In bond lengths are 3.24 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Tm, two equivalent Co, and seven In atoms. There are one shorter (2.92 Å) and four longer (3.22 Å) In–In bond lengths.

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Materials Data on CeIn5Co by Materials Project

CeCoIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. There are four shorter (3.28 Å) and eight longer (3.29 Å) Ce–In bond lengths. Co is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Co–In bond lengths are 2.73 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with four equivalent InCe4In8 cuboctahedra. All In–In bond lengths are 3.29 Å. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and seven In atoms. There are one shorter (2.90 Å) and four longer (3.28 Å) In–In bond lengths.

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Materials Data on Ce2In8Co by Materials Project

Ce2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with eight equivalent CeIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with five equivalent CeIn12 cuboctahedra, and faces with eight InCe4In8 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.28–3.36 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.74 Å. There are four inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.35 Å) In–In bond lengths. In the second In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and seven In atoms. There are a spread of In–In bond distances ranging from 2.90–3.30 Å. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Ce, two equivalent Co, and seven In atoms. Both In–In bond lengths are 3.29 Å. In the fourth In site, In is bonded to four equivalent Ce and eight In atoms to form distorted InCe4In8 cuboctahedra that share corners with eight equivalent InCe4In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with eight equivalent InCe4In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with nine InCe4In8 cuboctahedra.

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Materials Data on ZnPb2F6 by Materials Project

ZnPb2F6 crystallizes in the tetragonal P4_2/ncm space group. The structure is three-dimensional. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 0–36°. There are four shorter (2.03 Å) and two longer (2.13 Å) Zn–F bond lengths. Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.54–2.87 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Zn2+ atoms. In the second F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zn2+ and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Pb2+ atoms.

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