cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1319417
title: Materials Data on Sb2S5 by Materials Project

description: Sb2S5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sb2S5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to five S2- atoms to form distorted SbS5 trigonal bipyramids that share corners with two equivalent SbS4 tetrahedra, corners with two equivalent SbS5 trigonal bipyramids, and an edgeedge with one SbS5 trigonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.45–2.98 Å. In the second Sb5+ site, Sb5+ is bonded to four S2- atoms to form SbS4 tetrahedra that share corners with two equivalent SbS4 tetrahedra and corners with two equivalent SbS5 trigonal bipyramids. There are a spread of Sb–S bond distances ranging from 2.42–2.55 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sb5+ and one S2- atom. The S–S bond length is 2.01 Å. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Sb5+ and one S2- atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to two equivalent Sb5+ atoms. In the fifth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sb5+ atoms.
DOI: 10.17188/1319418
title: Materials Data on MgV2O6 by Materials Project

description: MgV2O6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.94 Å) and four longer (2.11 Å) Mg–O bond lengths. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There is one shorter (1.81 Å) and four longer (1.84 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.78 Å) and four longer (1.93 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mg2+ atom.
DOI: 10.17188/1319421
title: Materials Data on Ba4CaCu6(HgO8)2 by Materials Project

description: Ba4CaCu6(HgO8)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ba4CaCu6(HgO8)2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–2.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.82 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.85 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.46 Å. There are three 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 1.90 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.96 Å. In the third Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.93 Å. Hg2+ is bonded in a linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Cu3+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ba2+, one Ca2+, and two equivalent Cu3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Cu3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu3+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OBa2Cu2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Cu3+ atoms.
DOI: 10.17188/1319422
title: Materials Data on AlCuO3 by Materials Project

description: CuAlO3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent AlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.84 Å) and four longer (1.85 Å) Cu–O bond length. Al3+ is bonded to twelve 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 CuO6 octahedra. There are eight shorter (2.61 Å) and four longer (2.62 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 Cu3+ and four equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Cu3+ and four equivalent Al3+ atoms.
DOI: 10.17188/1319423
title: Materials Data on Ca2CoN2 by Materials Project

description: Ca2CoN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.71 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.32–2.50 Å. Co2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Co–N bond distances ranging from 1.82–1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Co2+ atom to form a mixture of corner and edge-sharing NCa5Co octahedra. The corner-sharing octahedra tilt angles range from 4–37°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Co2+ atoms to form a mixture of distorted corner and edge-sharing NCa4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–37°.
DOI: 10.17188/1319424
title: Materials Data on Ba3Al2(Sb2O7)3 by Materials Project

description: Ba3Al2(Sb2O7)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.21 Å. Al3+ is bonded to five O2- atoms to form distorted AlO5 square pyramids that share a cornercorner with one SbO5 trigonal bipyramid and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one AlO5 square pyramid, corners with two SbO5 trigonal bipyramids, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.88–2.08 Å. In the second Sb5+ site, Sb5+ is bonded to five O2- atoms to form distorted SbO5 trigonal bipyramids that share a cornercorner with one SbO5 trigonal bipyramid, an edgeedge with one AlO5 square pyramid, and an edgeedge with one SbO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 1.88–2.11 Å. In the third Sb5+ site, Sb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.86–2.14 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Al3+, and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one Al3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Ba2+, one Al3+, and one Sb5+ atom.
DOI: 10.17188/1319425
title: Materials Data on ReSbO6 by Materials Project

description: ReSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ReO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There is four shorter (1.87 Å) and two longer (1.90 Å) Re–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Sb–O bond distances ranging from 1.95–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Re7+ atoms.
DOI: 10.17188/1319426
title: Materials Data on Ca2TiN2 by Materials Project

description: Ca2TiN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.52–2.69 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.60 Å. Ti2+ is bonded in a T-shaped geometry to three N3- atoms. There are two shorter (1.92 Å) and one longer (2.11 Å) Ti–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Ti2+ atom to form a mixture of edge and corner-sharing NCa5Ti octahedra. The corner-sharing octahedra tilt angles range from 8–18°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NCa4Ti2 octahedra. The corner-sharing octahedra tilt angles range from 8–18°.
DOI: 10.17188/1319427
title: Materials Data on Ca2CrN2 by Materials Project

description: Ca2CrN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.50–2.70 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.64 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.77–1.93 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Cr2+ atom to form a mixture of distorted edge and corner-sharing NCa5Cr octahedra. The corner-sharing octahedra tilt angles range from 6–33°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent Cr2+ atoms to form a mixture of distorted edge and corner-sharing NCa4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 9–33°.
DOI: 10.17188/1319428
title: Materials Data on Ca2VN2 by Materials Project

description: Ca2VN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.53–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.63 Å. V2+ is bonded in a distorted 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 two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one V2+ atom to form a mixture of corner and edge-sharing NCa5V octahedra. The corner-sharing octahedra tilt angles range from 6–27°. In the second N3- site, N3- is bonded to four Ca2+ and two equivalent V2+ atoms to form a mixture of distorted corner and edge-sharing NCa4V2 octahedra. The corner-sharing octahedra tilt angles range from 9–27°.
DOI: 10.17188/1319429
title: Materials Data on Mg2CrN2 by Materials Project

description: Mg2CrN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two 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 2.23–2.33 Å. In the second 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 2.12–2.24 Å. Cr2+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are a spread of Cr–N bond distances ranging from 1.80–1.91 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Cr2+ atom to form a mixture of edge and corner-sharing NMg5Cr octahedra. The corner-sharing octahedra tilt angles range from 2–29°. In the second N3- site, N3- is bonded to four Mg2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing NMg4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 5–29°.
DOI: 10.17188/1319430
title: Materials Data on Ca(NiO2)2 by Materials Project

description: NiOCaONiO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nickel dihydroxide molecules and one NiOCaO sheet oriented in the (0, 1, -1) direction. In the NiOCaO sheet, Ca2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ca–O bond distances ranging from 1.40–2.43 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.41 Å. In the second Ni3+ site, Ni3+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.34 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Ni3+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Ni3+ atom.
DOI: 10.17188/1319431
title: Materials Data on Mg2BiSbO6 by Materials Project

description: Mg2BiSbO6 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 to four O2- atoms to form distorted MgO4 tetrahedra that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 60–80°. There are a spread of Mg–O bond distances ranging from 2.03–2.12 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form distorted MgO4 trigonal pyramids that share corners with four equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–82°. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Bi–O bond distances ranging from 2.29–2.40 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent BiO6 octahedra, corners with four equivalent MgO4 tetrahedra, and corners with four equivalent MgO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Sb–O bond distances ranging from 1.97–2.24 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Bi3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Bi3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OMg2Sb2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1319432
title: Materials Data on Mg2TiSbO6 by Materials Project

description: Mg2TiSbO6 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 2.10–2.74 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.18 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Ti–O bond distances ranging from 1.97–2.09 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Sb–O bond distances ranging from 2.09–2.12 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 Ti3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+, one Ti3+, 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 OMg2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Ti3+ atoms to form distorted OMg2Ti2 trigonal pyramids that share corners with two equivalent OMg2Sb2 tetrahedra and corners with two equivalent OMg2Ti2 trigonal pyramids.
DOI: 10.17188/1319433
title: Materials Data on Mg2SnSbO6 by Materials Project

description: Mg2SnSbO6 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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Sn–O bond distances ranging from 2.07–2.18 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Sb–O bond distances ranging from 2.11–2.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Sn3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two Mg2+ and two equivalent Sb5+ atoms to form distorted corner-sharing OMg2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Mg2+ and two equivalent Sn3+ atoms to form distorted corner-sharing OMg2Sn2 trigonal pyramids.
DOI: 10.17188/1319434
title: Materials Data on Ca2Sn3O8 by Materials Project

description: Ca2Sn3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra.