cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319500
title: Materials Data on ZnNiO2 by Materials Project

description: NiZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ni–O bond distances ranging from 1.89–2.03 Å. In the second Ni2+ site, Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four equivalent ZnO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO4 tetrahedra, edges with two equivalent NiO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.17 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 equivalent ZnO4 tetrahedra, corners with two equivalent NiO5 trigonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.07–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four equivalent NiO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, and an edgeedge with one NiO5 trigonal bipyramid. There is one shorter (1.96 Å) and three longer (2.00 Å) Zn–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ni2+ and one Zn2+ atom to form distorted OZnNi3 tetrahedra that share corners with two equivalent OZnNi3 tetrahedra, corners with four equivalent OZn3Ni2 trigonal bipyramids, and an edgeedge with one OZn3Ni2 trigonal bipyramid. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ni2+ and two equivalent Zn2+ atoms. In the third O2- site, O2- is bonded to two equivalent Ni2+ and three Zn2+ atoms to form distorted OZn3Ni2 trigonal bipyramids that share corners with four equivalent OZnNi3 tetrahedra, an edgeedge with one OZnNi3 tetrahedra, and edges with two equivalent OZn3Ni2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ni2+ and three Zn2+ atoms.
DOI: 10.17188/1319501
title: Materials Data on Mg2VN2 by Materials Project

description: Mg2VN2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.22–2.31 Å. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing MgN5 square pyramids. There are a spread of Mg–N bond distances ranging from 2.23–2.31 Å. In the third Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.11–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Mg–N bond distances ranging from 2.12–2.25 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of V–N bond distances ranging from 1.82–2.02 Å. In the second V2+ site, V2+ is bonded in a T-shaped geometry to three N3- atoms. There are a spread of V–N bond distances ranging from 1.83–2.01 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing NMg5V octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the second N3- site, N3- is bonded to five Mg2+ and one V2+ atom to form a mixture of edge and corner-sharing NMg5V octahedra. The corner-sharing octahedra tilt angles range from 3–17°. In the third N3- site, N3- is bonded to four Mg2+ and two V2+ atoms to form a mixture of edge and corner-sharing NMg4V2 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. In the fourth N3- site, N3- is bonded to four Mg2+ and two V2+ atoms to form a mixture of edge and corner-sharing NMg4V2 octahedra. The corner-sharing octahedra tilt angles range from 7–17°.
DOI: 10.17188/1319502
title: Materials Data on Ca(FeN)2 by Materials Project

description: Ca(FeN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(FeN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded to four equivalent N3- atoms to form distorted corner-sharing CaN4 tetrahedra. All Ca–N bond lengths are 2.46 Å. Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.76 Å. N3- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1319503
title: Materials Data on MgWO2 by Materials Project

description: MgWO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.56 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.56 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four WO4 trigonal pyramids, edges with two equivalent MgO5 trigonal bipyramids, and an edgeedge with one WO4 trigonal pyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. There are four inequivalent W2+ sites. In the first W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.17–2.24 Å. In the second W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with four MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 2.18–2.23 Å. In the third W2+ site, W2+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with four MgO5 trigonal bipyramids, corners with two equivalent WO4 trigonal pyramids, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of W–O bond distances ranging from 2.18–2.23 Å. In the fourth W2+ site, W2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 2.16–2.23 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent W2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent W2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mg2+ and three W2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the sixth O2- site, O2- is bonded to four Mg2+ and one W2+ atom to form edge-sharing OMg4W square pyramids. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+ and two equivalent W2+ atoms. In the eighth O2- site, O2- is bonded to four Mg2+ and one W2+ atom to form edge-sharing OMg4W square pyramids.
DOI: 10.17188/1319504
title: Materials Data on MnZnO2 by Materials Project

description: MnZnO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with four equivalent MnO5 trigonal bipyramids, corners with four equivalent ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.32 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with two equivalent ZnO5 trigonal bipyramids, corners with four equivalent MnO5 trigonal bipyramids, edges with two equivalent MnO5 trigonal bipyramids, and a faceface with one ZnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.25 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with six MnO5 trigonal bipyramids, an edgeedge with one MnO5 trigonal bipyramid, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one MnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.05–2.24 Å. In the second Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn2+ and one Zn2+ atom to form distorted OMn3Zn tetrahedra that share corners with two equivalent OMn3Zn tetrahedra, corners with eight OMn3Zn2 trigonal bipyramids, and an edgeedge with one OMn2Zn3 trigonal bipyramid. In the second O2- site, O2- is bonded to three Mn2+ and two equivalent Zn2+ atoms to form distorted OMn3Zn2 trigonal bipyramids that share corners with four equivalent OMn3Zn tetrahedra and edges with four OMn3Zn2 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Mn2+ and three Zn2+ atoms to form distorted OMn2Zn3 trigonal bipyramids that share corners with four equivalent OMn3Zn tetrahedra, an edgeedge with one OMn3Zn tetrahedra, and edges with four OMn3Zn2 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three Zn2+ atoms.
DOI: 10.17188/1319506
title: Materials Data on CaMnO2 by Materials Project

description: CaMnO2 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO6 octahedra, corners with four MnO6 octahedra, edges with five MnO6 octahedra, and edges with seven CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Ca–O bond distances ranging from 2.36–2.39 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CaO6 octahedra, edges with five CaO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Mn–O bond distances ranging from 2.27–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CaO6 octahedra, edges with five CaO6 octahedra, and edges with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 2.21–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and five Mn2+ atoms to form OCaMn5 octahedra that share corners with six OCa3Mn3 octahedra and edges with twelve OCaMn5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three equivalent Ca2+ and three Mn2+ atoms to form a mixture of edge and corner-sharing OCa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O2- site, O2- is bonded to three Ca2+ and three equivalent Mn2+ atoms to form a mixture of edge and corner-sharing OCa3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth O2- site, O2- is bonded to five Ca2+ and one Mn2+ atom to form a mixture of edge and corner-sharing OCa5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1319507
title: Materials Data on MgSbO3 by Materials Project

description: MgSbO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight SbO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–88°. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the second Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Sb–O bond distances ranging from 2.23–2.39 Å. There are three inequivalent O sites. In the first O site, O is bonded to two equivalent Mg and two Sb atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Sb atoms.
DOI: 10.17188/1319508
title: Materials Data on MnAlO3 by Materials Project

description: MnAlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.88 Å. Al3+ is bonded to twelve equivalent O2- atoms to form AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Al–O bond lengths are 2.66 Å. O2- is bonded in a linear geometry to two equivalent Mn3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1319509
title: Materials Data on AlCrO3 by Materials Project

description: CrAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.86 Å) and four longer (1.91 Å) Cr–O bond length. Al3+ is bonded to twelve O2- atoms to form distorted AlO12 cuboctahedra that share corners with twelve equivalent AlO12 cuboctahedra, faces with six equivalent AlO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. There are eight shorter (2.67 Å) and four longer (2.71 Å) Al–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Cr3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cr3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1319510
title: Materials Data on AlWO3 by Materials Project

description: WO3Al is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional and consists of one aluminium molecule and one WO3 framework. In the WO3 framework, W3+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.00 Å) and two longer (2.05 Å) W–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W3+ atoms.
DOI: 10.17188/1319511
title: Materials Data on Mg2MnSbO6 (SG:11) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319512
title: Materials Data on Mg2CoSbO6 by Materials Project

description: Mg2CoSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.68 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.66 Å. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Co–O bond distances ranging from 2.01–2.06 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+, one Co3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Mg2+, one Co3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted OMg2Sb2 tetrahedra that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Co3+ atoms to form distorted OMg2Co2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Co2 trigonal pyramids.
DOI: 10.17188/1319513
title: Materials Data on Zn2CrSbO6 (SG:11) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319514
title: Materials Data on WO3 (SG:19) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319515
title: Materials Data on MgMoO3 by Materials Project

description: MgMoO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.04–2.10 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Mo–O bond distances ranging from 2.02–2.13 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Mg2+ and two Mo4+ atoms to form distorted corner-sharing OMg2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Mo4+ atoms.
DOI: 10.17188/1319516
title: Materials Data on MgSnO3 (SG:62) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1319517
title: Materials Data on AgN by Materials Project

description: NAg crystallizes in the monoclinic Pm space group. The structure is one-dimensional and consists of two NAg ribbons oriented in the (1, 0, 0) direction. Ag3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Ag–N bond lengths are 1.91 Å. N3- is bonded in a linear geometry to two equivalent Ag3+ atoms.
DOI: 10.17188/1319518
title: Materials Data on MgBiO3 by Materials Project

description: MgBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with eight equivalent BiO6 octahedra and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 62–81°. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and corners with eight equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Bi–O bond distances ranging from 2.22–2.33 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Bi atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two equivalent Bi atoms.
DOI: 10.17188/1319519
title: Materials Data on ZnBiF6 by Materials Project

description: ZnBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn is bonded to six equivalent F atoms to form ZnF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zn–F bond lengths are 2.02 Å. Bi is bonded to six equivalent F atoms to form BiF6 octahedra that share corners with six equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Bi–F bond lengths are 2.18 Å. F is bonded in a bent 150 degrees geometry to one Zn and one Bi atom.