cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740664
title: Materials Data on NdSiRu2C by Materials Project

description: NdRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Nd3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.10 Å) and two longer (3.15 Å) Nd–Si bond lengths. All Nd–C bond lengths are 2.73 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.51 Å) and one longer (2.53 Å) Ru–Si bond lengths. The Ru–C bond length is 1.88 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Nd3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Nd3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CNd4Ru2 octahedra. The corner-sharing octahedral tilt angles are 23°.
DOI: 10.17188/1740665
title: Materials Data on Y4Be6Fe3(SiO5)6 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: 10.17188/1740666
title: Materials Data on CoPtBr4N5Cl by Materials Project

description: CoPtN3Br2N2BrBrCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromine chloride molecules, four hydrobromic acid molecules, four nitrogen molecules, and four CoPtN3Br2 clusters. In each CoPtN3Br2 cluster, Co2+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.63 Å) and two longer (1.72 Å) Co–N bond length. Pt6+ is bonded in a single-bond geometry to one N3- atom. The Pt–N bond length is 1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one Co2+ and one Pt6+ atom. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Co2+ and one Br2+ atom. The N–Br bond length is 1.90 Å. Br2+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1740667
title: Materials Data on Li2VCrP2(O4F)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: 10.17188/1740668
title: Materials Data on Ca3NiN3 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: 10.17188/1740669
title: Materials Data on TlRh3 by Materials Project

description: Rh3Tl is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to eight Rh and four equivalent Tl atoms to form distorted RhTl4Rh8 cuboctahedra that share corners with four equivalent TlRh12 cuboctahedra, corners with fourteen RhTl4Rh8 cuboctahedra, edges with six equivalent TlRh12 cuboctahedra, edges with twelve RhTl4Rh8 cuboctahedra, faces with four equivalent TlRh12 cuboctahedra, and faces with sixteen RhTl4Rh8 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.75–2.96 Å. There are two shorter (2.85 Å) and two longer (2.86 Å) Rh–Tl bond lengths. In the second Rh site, Rh is bonded to eight equivalent Rh and four equivalent Tl atoms to form distorted RhTl4Rh8 cuboctahedra that share corners with four equivalent TlRh12 cuboctahedra, corners with fourteen RhTl4Rh8 cuboctahedra, edges with six equivalent TlRh12 cuboctahedra, edges with twelve equivalent RhTl4Rh8 cuboctahedra, faces with four equivalent TlRh12 cuboctahedra, and faces with sixteen RhTl4Rh8 cuboctahedra. There are two shorter (2.85 Å) and two longer (2.86 Å) Rh–Tl bond lengths. Tl is bonded to twelve Rh atoms to form TlRh12 cuboctahedra that share corners with six equivalent TlRh12 cuboctahedra, corners with twelve equivalent RhTl4Rh8 cuboctahedra, edges with eighteen RhTl4Rh8 cuboctahedra, faces with eight equivalent TlRh12 cuboctahedra, and faces with twelve RhTl4Rh8 cuboctahedra.
DOI: 10.17188/1740670
title: Materials Data on ZrGaNi by Materials Project

description: ZrNiGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ni and six equivalent Ga atoms. There are four shorter (2.72 Å) and one longer (2.78 Å) Zr–Ni bond lengths. There are two shorter (2.90 Å) and four longer (3.00 Å) Zr–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Ga atoms. All Ni–Ga bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Ga atoms. All Ni–Ga bond lengths are 2.58 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Zr and four Ni atoms.
DOI: 10.17188/1740671
title: Materials Data on Nd2NbGaO7 by Materials Project

description: Nd2NbGaO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent GaO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.25–2.61 Å. In the second Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with six NdO8 hexagonal bipyramids, edges with two equivalent NbO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.60 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent GaO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.00 Å) and two longer (2.05 Å) Nb–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with six NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are two shorter (2.02 Å) and four longer (2.06 Å) Ga–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Nb5+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1740672
title: Materials Data on Mg16Al12Ge by Materials Project

description: Mg16Al12Ge crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.13 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, six equivalent Al, and one Ge atom. All Mg–Al bond lengths are 3.06 Å. The Mg–Ge bond length is 3.04 Å. Al is bonded in a 10-coordinate geometry to seven Mg and three equivalent Al atoms. There are one shorter (2.72 Å) and two longer (2.77 Å) Al–Al bond lengths. Ge is bonded in a tetrahedral geometry to four equivalent Mg atoms.
DOI: 10.17188/1740673
title: Materials Data on NCl by Materials Project

description: NCl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. N1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All N–Cl bond lengths are 2.52 Å. Cl1- is bonded in a body-centered cubic geometry to eight equivalent N1+ atoms.
DOI: 10.17188/1740674
title: Materials Data on Rb2YHgCl6 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: 10.17188/1740675
title: Materials Data on Mn3Ni2Te3O16 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: 10.17188/1740677
title: Materials Data on CuAg2P2O7 by Materials Project

description: Ag2CuP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.81 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one P5+ atom.
DOI: 10.17188/1740678
title: Materials Data on BaNaCuBrO2 by Materials Project

description: NaBaCuO2Br crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Na–O bond lengths are 2.49 Å. All Na–Br bond lengths are 3.49 Å. Ba2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Ba–O bond lengths are 2.63 Å. All Ba–Br bond lengths are 3.50 Å. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.00 Å. O2- is bonded to two equivalent Na1+, two equivalent Ba2+, and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Na2Cu2 octahedra. The corner-sharing octahedral tilt angles are 7°. Br1- is bonded in a distorted body-centered cubic geometry to four equivalent Na1+ and four equivalent Ba2+ atoms.
DOI: 10.17188/1740681
title: Materials Data on LiMg2 by Materials Project

description: LiMg2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six Mg atoms to form distorted LiMg6 cuboctahedra that share corners with six equivalent LiMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, a faceface with one LiMg6 cuboctahedra, and a faceface with one MgMg12 cuboctahedra. There are three shorter (3.06 Å) and three longer (3.11 Å) Li–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent LiMg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiMg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.17 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiMg6 cuboctahedra, corners with eighteen MgLi3Mg9 cuboctahedra, edges with six equivalent LiMg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. In the third Mg site, Mg is bonded to six equivalent Li and six equivalent Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with twelve equivalent LiMg6 cuboctahedra, corners with eighteen MgLi3Mg9 cuboctahedra, edges with six equivalent MgLi6Mg6 cuboctahedra, edges with twelve equivalent LiMg6 cuboctahedra, and faces with eight MgLi3Mg9 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å.
DOI: 10.17188/1740682
title: Materials Data on Er2MgS4 by Materials Project

description: MgEr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.
DOI: 10.17188/1740683
title: Materials Data on Cs6Br4O by Materials Project

description: Cs6OBr4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded to one O2- and five Br1- atoms to form a mixture of distorted edge, corner, and face-sharing CsBr5O octahedra. The corner-sharing octahedra tilt angles range from 0–62°. The Cs–O bond length is 2.92 Å. There are a spread of Cs–Br bond distances ranging from 3.63–4.03 Å. O2- is bonded in an octahedral geometry to six equivalent Cs1+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to eight equivalent Cs1+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent Cs1+ atoms.
DOI: 10.17188/1740684
title: Materials Data on Be2CoRu by Materials Project

description: Be2RuCo crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2RuCo ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Ru and one Co atom. The Be–Ru bond length is 2.08 Å. The Be–Co bond length is 2.16 Å. Ru is bonded in a linear geometry to two equivalent Be atoms. Co is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1740685
title: Materials Data on LuAlPt by Materials Project

description: LuPtAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 1-coordinate geometry to five equivalent Pt and six equivalent Al atoms. There are a spread of Lu–Pt bond distances ranging from 2.81–3.04 Å. There are a spread of Lu–Al bond distances ranging from 3.04–3.23 Å. Pt is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Al atoms. There are a spread of Pt–Al bond distances ranging from 2.58–2.66 Å. Al is bonded to six equivalent Lu and four equivalent Pt atoms to form a mixture of distorted corner, edge, and face-sharing AlLu6Pt4 tetrahedra.
DOI: 10.17188/1740686
title: Materials Data on Er(BRu)4 by Materials Project

description: Er(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Er3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Er–B bond distances ranging from 2.96–3.21 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.14–2.28 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Er3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.78 Å.
DOI: 10.17188/1740687
title: Materials Data on Li6ReN4 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: 10.17188/1740688
title: Materials Data on Fe4OF6 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: 10.17188/1740689
title: Materials Data on Li4VNi3(PO4)4 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: 10.17188/1740690
title: Materials Data on Mn4O7F 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: 10.17188/1740691
title: Materials Data on Ce2AlSi2O9 by Materials Project

description: Ce2AlSi2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce+3.50+ sites. In the first Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.20–2.79 Å. In the second Ce+3.50+ site, Ce+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.72 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 38–54°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce+3.50+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce+3.50+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ce+3.50+ and two equivalent Al3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce+3.50+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ce+3.50+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1740692
title: Materials Data on Ni7Ge4 by Materials Project

description: Ni7Ge4 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to eight Ni and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.62 Å. There are three shorter (2.62 Å) and three longer (2.63 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ge atoms. There are one shorter (2.42 Å) and three longer (2.61 Å) Ni–Ni bond lengths. There are three shorter (2.59 Å) and three longer (2.60 Å) Ni–Ge bond lengths. In the third Ni site, Ni is bonded in a 5-coordinate geometry to six equivalent Ni and five Ge atoms. There are three shorter (2.29 Å) and two longer (2.57 Å) Ni–Ge bond lengths. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.29–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to eleven Ni atoms.
DOI: 10.17188/1740693
title: Materials Data on EuGa3Ni2 by Materials Project

description: EuNi2Ga3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to two equivalent Eu, eight equivalent Ni, and eleven Ga atoms. Both Eu–Eu bond lengths are 3.61 Å. There are four shorter (3.51 Å) and four longer (3.57 Å) Eu–Ni bond lengths. There are a spread of Eu–Ga bond distances ranging from 3.12–3.54 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Eu and six Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.39–2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Eu, four equivalent Ni, and four Ga atoms. There are two shorter (2.60 Å) and two longer (2.75 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Eu, four equivalent Ni, and three Ga atoms. Both Ga–Ga bond lengths are 2.88 Å.
DOI: 10.17188/1740694
title: Materials Data on Li2TiFe3O8 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: 10.17188/1740695
title: Materials Data on Cr2(PO4)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: 10.17188/1740696
title: Materials Data on NiC2(SN3)2 by Materials Project

description: NiC2(N3S)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NiC2(N3S)2 clusters. Ni2+ is bonded in an octahedral geometry to six N1- atoms. There is two shorter (1.81 Å) and four longer (1.92 Å) Ni–N bond length. C4+ is bonded in a distorted linear geometry to one N1- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.59 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one Ni2+ atom. In the second N1- site, N1- is bonded in a linear geometry to one Ni2+ and one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ atom.