cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1318888
title: Materials Data on Mg2NiN2 by Materials Project

description: Mg2NiN2 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 MgN5 square pyramids that share corners with two equivalent MgN5 square pyramids, corners with two MgN4 trigonal pyramids, edges with three equivalent MgN5 square pyramids, and edges with four MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.54 Å. In the second Mg2+ site, Mg2+ is bonded to five N3- atoms to form MgN5 square pyramids that share corners with two equivalent MgN5 square pyramids, corners with two MgN4 trigonal pyramids, edges with three equivalent MgN5 square pyramids, and edges with four MgN4 trigonal pyramids. There are a spread of Mg–N bond distances ranging from 2.11–2.59 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two MgN5 square pyramids, corners with two equivalent MgN4 trigonal pyramids, edges with four MgN5 square pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.11–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with two MgN5 square pyramids, corners with two equivalent MgN4 trigonal pyramids, edges with four MgN5 square pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.10–2.22 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.82–1.93 Å. In the second Ni2+ site, Ni2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Ni–N bond distances ranging from 1.81–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Mg2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 3–37°. In the second N3- site, N3- is bonded to five Mg2+ and one Ni2+ atom to form a mixture of edge and corner-sharing NMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 3–37°. In the third N3- site, N3- is bonded to four Mg2+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing NMg4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–37°. In the fourth N3- site, N3- is bonded to four Mg2+ and two Ni2+ atoms to form a mixture of distorted edge and corner-sharing NMg4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 3–37°.
DOI: 10.17188/1318890
title: Materials Data on Cu2S by Materials Project

description: Cu2S crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.28 Å. S2- is bonded to four equivalent Cu1+ atoms to form distorted corner-sharing SCu4 tetrahedra.
DOI: 10.17188/1318891
title: Materials Data on Mg(MnN)2 by Materials Project

description: Mg(MnN)2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Mg(MnN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four N3- atoms to form corner-sharing MgN4 tetrahedra. There are two shorter (2.21 Å) and two longer (2.22 Å) Mg–N bond lengths. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.81 Å. In the second Mn2+ site, Mn2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Mn–N bond lengths are 1.80 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn2+ atoms. In the second N3- site, N3- is bonded in a see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1318892
title: Materials Data on Mg(VN)2 by Materials Project

description: Mg(VN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Mg(VN)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to four equivalent N3- atoms to form corner-sharing MgN4 tetrahedra. All Mg–N bond lengths are 2.07 Å. V2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both V–N bond lengths are 1.84 Å. N3- is bonded to two equivalent Mg2+ and two equivalent V2+ atoms to form corner-sharing NMg2V2 tetrahedra.
DOI: 10.17188/1318893
title: Materials Data on MoN2 by Materials Project

description: MoN2 is Brookite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Mo–N bond distances ranging from 1.84–2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo6+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms.
DOI: 10.17188/1318894
title: Materials Data on CrN2 by Materials Project

description: CrN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr6+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cr–N bond distances ranging from 1.65–2.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a T-shaped geometry to three equivalent Cr6+ atoms. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Cr6+ atoms.
DOI: 10.17188/1318895
title: Materials Data on BaNi4O7 (SG:186) 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: 10.17188/1318896
title: Materials Data on MgBiF6 by Materials Project

description: MgBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg is bonded to six equivalent F atoms to form MgF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Mg–F bond lengths are 2.01 Å. Bi is bonded to six equivalent F atoms to form BiF6 octahedra that share corners with six equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Bi–F bond lengths are 2.17 Å. F is bonded in a bent 150 degrees geometry to one Mg and one Bi atom.
DOI: 10.17188/1318897
title: Materials Data on CaBiF6 by Materials Project

description: CaBiF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded to six equivalent F atoms to form CaF6 octahedra that share corners with six equivalent BiF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ca–F bond lengths are 2.28 Å. Bi is bonded to six equivalent F atoms to form BiF6 octahedra that share corners with six equivalent CaF6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Bi–F bond lengths are 2.17 Å. F is bonded in a bent 150 degrees geometry to one Ca and one Bi atom.
DOI: 10.17188/1318898
title: Materials Data on Ca(VN)2 by Materials Project

description: Ca(VN)2 crystallizes in the tetragonal P-4m2 space group. The structure is two-dimensional and consists of one Ca(VN)2 sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent N3- atoms. All Ca–N bond lengths are 2.32 Å. V2+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both V–N bond lengths are 1.85 Å. N3- is bonded to two equivalent Ca2+ and two equivalent V2+ atoms to form corner-sharing NCa2V2 tetrahedra.
DOI: 10.17188/1318899
title: Materials Data on BaAlCr4O7 (SG:186) 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: 10.17188/1318900
title: Materials Data on Bi2O5 by Materials Project

description: Bi2O5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Bi5+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 trigonal bipyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Bi5+ atoms.
DOI: 10.17188/1318901
title: Materials Data on BiF5 by Materials Project

description: BiF5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two BiF5 sheets oriented in the (0, 0, 1) direction. Bi5+ is bonded to eight F1- atoms to form a mixture of edge and corner-sharing BiF8 hexagonal bipyramids. There are a spread of Bi–F bond distances ranging from 2.02–2.38 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Bi5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Bi5+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to two equivalent Bi5+ atoms.
DOI: 10.17188/1318902
title: Materials Data on AlCuF5 (SG:71) 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: 10.17188/1318903
title: Materials Data on BaW4O7 (SG:186) 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: 10.17188/1318904
title: Materials Data on Ti2Al2O7 (SG:227) 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: 10.17188/1318905
title: Materials Data on MoF4 (SG:1) 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: 10.17188/1318906
title: Materials Data on AlCoO3 by Materials Project

description: CoAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co3+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.82 Å) and two longer (1.94 Å) Co–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent CoO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Co3+ atoms. In the second O2- site, O2- is bonded to one Co3+ and three equivalent Al3+ atoms to form a mixture of edge and corner-sharing OAl3Co tetrahedra.
DOI: 10.17188/1318907
title: Materials Data on AlFeO3 by Materials Project

description: FeAlO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six equivalent AlO6 octahedra and corners with six equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.84 Å) and two longer (2.08 Å) Fe–O bond length. Al3+ is bonded to six equivalent O2- atoms to form distorted AlO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent AlO6 octahedra. All Al–O bond lengths are 2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Al3+ atoms to form a mixture of corner and edge-sharing OAl3Fe tetrahedra.
DOI: 10.17188/1318908
title: Materials Data on MoO3 by Materials Project

description: MoO3 crystallizes in the hexagonal P6_3cm space group. The structure is two-dimensional and consists of two MoO3 sheets oriented in the (0, 0, 1) direction. Mo6+ is bonded to five O2- atoms to form corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.78–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.
DOI: 10.17188/1318909
title: Materials Data on MgMo3O8 (SG:36) 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: 10.17188/1318910
title: Materials Data on CrF4 by Materials Project

description: CrF4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two tetrafluorochromium molecules. Cr4+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Cr–F bond distances ranging from 1.78–1.80 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Cr4+ atom.
DOI: 10.17188/1318911
title: Materials Data on Ba2Fe3O7 (SG:25) 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: 10.17188/1318912
title: Materials Data on Nb2ReO8 (SG:15) 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: 10.17188/1318913
title: Materials Data on Ba2Co3O7 (SG:47) 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: 10.17188/1318914
title: Materials Data on CrS2 by Materials Project

description: CrS2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three CrS2 sheets oriented in the (0, 0, 1) direction. Cr4+ is bonded to six equivalent S2- atoms to form edge-sharing CrS6 octahedra. All Cr–S bond lengths are 2.30 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms.
DOI: 10.17188/1318915
title: Materials Data on FeS2 by Materials Project

description: FeS2 is trigonal omega-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. All Fe–S bond lengths are 2.27 Å. In the second Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the third Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–S bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six S+1.50- atoms to form edge-sharing FeS6 octahedra. There are two shorter (2.27 Å) and four longer (2.28 Å) Fe–S bond lengths. There are four inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the second S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the third S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms. In the fourth S+1.50- site, S+1.50- is bonded in a distorted T-shaped geometry to three Fe3+ atoms.
DOI: 10.17188/1318916
title: Materials Data on Mg(MnS2)4 by Materials Project

description: Mg(MnS2)4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S2- atoms to form MgS6 octahedra that share corners with six equivalent MnS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mg–S bond lengths are 2.58 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six S2- atoms to form MnS6 octahedra that share edges with two equivalent MgS6 octahedra and edges with six MnS6 octahedra. All Mn–S bond lengths are 2.35 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six equivalent S2- atoms to form MnS6 octahedra that share corners with six equivalent MgS6 octahedra and edges with six equivalent MnS6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Mn–S bond lengths are 2.41 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent Mn+3.50+ atoms.
DOI: 10.17188/1318917
title: Materials Data on Ca(VS2)4 by Materials Project

description: Ca(VS2)4 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Ca–S bond lengths are 2.79 Å. There are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are two shorter (2.37 Å) and four longer (2.39 Å) V–S bond lengths. In the second V+3.50+ site, V+3.50+ is bonded to six equivalent S2- atoms to form edge-sharing VS6 octahedra. All V–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three equivalent V+3.50+ atoms.
DOI: 10.17188/1318918
title: Materials Data on Ca(VS2)2 by Materials Project

description: Ca(VS2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent S2- atoms to form CaS4 tetrahedra that share corners with twelve equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Ca–S bond lengths are 2.63 Å. V3+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with six equivalent CaS4 tetrahedra and edges with six equivalent VS6 octahedra. All V–S bond lengths are 2.48 Å. S2- is bonded to one Ca2+ and three equivalent V3+ atoms to form a mixture of distorted edge and corner-sharing SCaV3 tetrahedra.
DOI: 10.17188/1318919
title: Materials Data on Ba2AlFe3O7 (SG:47) 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: 10.17188/1318920
title: Materials Data on La2ZnSbO6 by Materials Project

description: La2ZnSbO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La+2.50+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.96 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Zn–O bond lengths are 2.14 Å. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. All Sb–O bond lengths are 2.13 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La+2.50+, one Zn2+, and one Sb5+ atom.
DOI: 10.17188/1318921
title: Materials Data on Mn2Be3(SiO4)3 (SG:14) 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: 10.17188/1318922
title: Materials Data on Mg2V2(SiO4)3 (SG:142) 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: 10.17188/1318923
title: Materials Data on Al2Fe3(PO5)3 (SG:14) 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: 10.17188/1318924
title: Materials Data on La2MgSnO6 by Materials Project

description: MgLa2SnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Mg–O bond lengths are 2.09 Å. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.92 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 28°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to one Mg2+, three equivalent La3+, and one Sn4+ atom.