cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746474
title: Materials Data on CePmMg2 by Materials Project

description: Mg2PmCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Ce atoms. All Mg–Pm bond lengths are 3.35 Å. All Mg–Ce bond lengths are 3.35 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Ce is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1746475
title: Materials Data on CsNa3U4(MoO10)2 by Materials Project

description: CsNa3U4(MoO10)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.65 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.89 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.87–2.48 Å. In the second U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.85–2.59 Å. Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one U6+, and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three U6+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one U6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Na1+, and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one U6+, and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Na1+, and one Mo6+ atom.
DOI: 10.17188/1746476
title: Materials Data on RuCN2 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: 10.17188/1746477
title: Materials Data on UMn(MoO4)4 by Materials Project

description: UMn(MoO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent MnO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.85–2.37 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.28 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.30 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.30 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.29 Å. Mn2+ is bonded to seven O2- atoms to form MnO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.18–2.38 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mo6+ and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one U6+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to one U6+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one U6+ and two Mo6+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Mo6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mo6+ and one Mn2+ atom.
DOI: 10.17188/1746479
title: Materials Data on Li2NiP2O7 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: 10.17188/1746480
title: Materials Data on La2HgPb by Materials Project

description: La2HgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2HgPb ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Hg and one Pb atom. The La–Hg bond length is 3.12 Å. The La–Pb bond length is 2.99 Å. Hg is bonded in a linear geometry to two equivalent La atoms. Pb is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1746481
title: Materials Data on Li3Mn2(P2O7)2 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: 10.17188/1746482
title: Materials Data on Li5MnO4 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: 10.17188/1746483
title: Materials Data on MgAlB4 by Materials Project

description: MgAlB4 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mg is bonded to twelve equivalent B atoms to form MgB12 cuboctahedra that share edges with twelve equivalent AlB12 cuboctahedra, faces with two equivalent AlB12 cuboctahedra, and faces with six equivalent MgB12 cuboctahedra. All Mg–B bond lengths are 2.51 Å. Al is bonded to twelve equivalent B atoms to form AlB12 cuboctahedra that share edges with twelve equivalent MgB12 cuboctahedra, faces with two equivalent MgB12 cuboctahedra, and faces with six equivalent AlB12 cuboctahedra. All Al–B bond lengths are 2.36 Å. B is bonded in a 9-coordinate geometry to three equivalent Mg, three equivalent Al, and three equivalent B atoms. All B–B bond lengths are 1.75 Å.
DOI: 10.17188/1746484
title: Materials Data on KCNO by Materials Project

description: KCNO crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) K–N bond lengths. There are two shorter (2.97 Å) and two longer (3.00 Å) K–O bond lengths. C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.20 Å. The C–O bond length is 1.23 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. O2- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1746485
title: Materials Data on TePb3Cl4O3 by Materials Project

description: Pb3TeO3Cl4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.59 Å. There are a spread of Pb–Cl bond distances ranging from 2.96–3.60 Å. In the second Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.98 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.83–3.17 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.86–3.27 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.11 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pb2+ and one Te4+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Pb2+ and one O2- atom. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.
DOI: 10.17188/1746486
title: Materials Data on TbF4 by Materials Project

description: TbF4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.20–2.53 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.22–2.36 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb4+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Tb4+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Tb4+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Tb4+ atoms. In the seventh F1- site, F1- is bonded in a distorted linear geometry to two Tb4+ atoms.
DOI: 10.17188/1746487
title: Materials Data on Mg3Zr by Materials Project

description: Mg3Zr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent Zr atoms to form MgMg8Zr4 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with fourteen equivalent MgMg8Zr4 cuboctahedra, edges with six equivalent ZrMg12 cuboctahedra, edges with twelve equivalent MgMg8Zr4 cuboctahedra, faces with four equivalent ZrMg12 cuboctahedra, and faces with sixteen equivalent MgMg8Zr4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.18 Å. There are two shorter (3.11 Å) and two longer (3.18 Å) Mg–Zr bond lengths. Zr is bonded to twelve equivalent Mg atoms to form ZrMg12 cuboctahedra that share corners with six equivalent ZrMg12 cuboctahedra, corners with twelve equivalent MgMg8Zr4 cuboctahedra, edges with eighteen equivalent MgMg8Zr4 cuboctahedra, faces with eight equivalent ZrMg12 cuboctahedra, and faces with twelve equivalent MgMg8Zr4 cuboctahedra.
DOI: 10.17188/1746488
title: Materials Data on Ba2B(PO4)2 by Materials Project

description: Ba2B(PO4)2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.06 Å. B3+ is bonded to four equivalent O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All B–O bond lengths are 1.47 Å. P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one B3+, and one P+4.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one P+4.50+ atom.
DOI: 10.17188/1746489
title: Materials Data on PdAu2(NCl2)4 by Materials Project

description: PdAu2(NCl2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd2+ is bonded in a 2-coordinate geometry to two equivalent N1- and two equivalent Cl1- atoms. Both Pd–N bond lengths are 1.72 Å. Both Pd–Cl bond lengths are 2.36 Å. Au5+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.19–2.28 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one Pd2+, one N1-, and one Cl1- atom. The N–N bond length is 2.75 Å. The N–Cl bond length is 2.22 Å. In the second N1- site, N1- is bonded in a 4-coordinate geometry to one N1- and three Cl1- atoms. There are a spread of N–Cl bond distances ranging from 2.39–3.00 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one Au5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Au5+ and two N1- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Au5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Au5+ and two equivalent N1- atoms.
DOI: 10.17188/1746490
title: Materials Data on Cs2S5 by Materials Project

description: Cs2S5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+0.40- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+0.40- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.13 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a 7-coordinate geometry to six Cs1+ and one S+0.40- atom. The S–S bond length is 2.05 Å. In the second S+0.40- site, S+0.40- is bonded in a 6-coordinate geometry to five Cs1+ and one S+0.40- atom. The S–S bond length is 2.06 Å. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to three Cs1+ and two S+0.40- atoms. The S–S bond length is 2.09 Å. In the fourth S+0.40- site, S+0.40- is bonded in a 2-coordinate geometry to one Cs1+ and two S+0.40- atoms. The S–S bond length is 2.09 Å. In the fifth S+0.40- site, S+0.40- is bonded in a 6-coordinate geometry to four Cs1+ and two S+0.40- atoms.
DOI: 10.17188/1746491
title: Materials Data on La2InNi2 by Materials Project

description: La2Ni2In crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent In atoms. There are a spread of La–Ni bond distances ranging from 2.93–3.04 Å. There are two shorter (3.38 Å) and two longer (3.39 Å) La–In bond lengths. In the second La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent In atoms. There are a spread of La–Ni bond distances ranging from 2.97–3.07 Å. All La–In bond lengths are 3.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six La, two Ni, and one In atom. There are one shorter (2.47 Å) and one longer (2.54 Å) Ni–Ni bond lengths. The Ni–In bond length is 2.94 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six La, one Ni, and two equivalent In atoms. There are one shorter (3.04 Å) and one longer (3.09 Å) Ni–In bond lengths. In is bonded in a distorted q6 geometry to eight La and three Ni atoms.
DOI: 10.17188/1746492
title: Materials Data on Ho3Np by Materials Project

description: NpHo3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Ho atoms to form NpHo12 cuboctahedra that share corners with six equivalent NpHo12 cuboctahedra, corners with twelve equivalent HoHo8Np4 cuboctahedra, edges with eighteen equivalent HoHo8Np4 cuboctahedra, faces with eight equivalent NpHo12 cuboctahedra, and faces with twelve equivalent HoHo8Np4 cuboctahedra. There are six shorter (3.45 Å) and six longer (3.51 Å) Np–Ho bond lengths. Ho is bonded to four equivalent Np and eight equivalent Ho atoms to form HoHo8Np4 cuboctahedra that share corners with four equivalent NpHo12 cuboctahedra, corners with fourteen equivalent HoHo8Np4 cuboctahedra, edges with six equivalent NpHo12 cuboctahedra, edges with twelve equivalent HoHo8Np4 cuboctahedra, faces with four equivalent NpHo12 cuboctahedra, and faces with sixteen equivalent HoHo8Np4 cuboctahedra. There are a spread of Ho–Ho bond distances ranging from 3.46–3.55 Å.
DOI: 10.17188/1746493
title: Materials Data on HoZr6(PO4)9 by Materials Project

description: HoZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ho–O bond lengths are 2.34 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.25 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.
DOI: 10.17188/1746494
title: Materials Data on Li2Cr3CoO8 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: 10.17188/1746496
title: Materials Data on CsRb2ScBr6 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: 10.17188/1746497
title: Materials Data on Nb2Co(P2O7)3 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: 10.17188/1746498
title: Materials Data on V6O11F 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: 10.17188/1746499
title: Materials Data on Sn(CO)4 by Materials Project

description: Sn(CO)4 crystallizes in the orthorhombic Iba2 space group. The structure is one-dimensional and consists of eight Sn(CO)4 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.17–2.53 Å. There are four inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) C–O bond length. In the second C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.34 Å) C–O bond length. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.84 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.91 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and two C+1.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and two C+1.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn2+ and one C+1.50+ atom.