cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1712290
title: Materials Data on MnCu2GeTe4 by Materials Project

description: MnCu2GeTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Te2- atoms to form MnTe4 tetrahedra that share corners with four equivalent GeTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Mn–Te bond lengths are 2.70 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent GeTe4 tetrahedra. All Cu–Te bond lengths are 2.58 Å. Ge4+ is bonded to four equivalent Te2- atoms to form GeTe4 tetrahedra that share corners with four equivalent MnTe4 tetrahedra and corners with eight equivalent CuTe4 tetrahedra. All Ge–Te bond lengths are 2.68 Å. Te2- is bonded to one Mn2+, two equivalent Cu1+, and one Ge4+ atom to form corner-sharing TeMnCu2Ge tetrahedra.
DOI: 10.17188/1712291
title: Materials Data on K2LiBiF6 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: 10.17188/1712292
title: Materials Data on Cd2GaCuS4 by Materials Project

description: CuCd2GaS4 is Stannite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with four equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.41 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent CuS4 tetrahedra, corners with three equivalent GaS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.48–2.61 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra, corners with four equivalent CuS4 tetrahedra, and corners with six CdS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.32–2.44 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Cu1+ and three Cd2+ atoms to form corner-sharing SCd3Cu tetrahedra. In the second S2- site, S2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SCd3Ga tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Cd2+, and one Ga3+ atom to form corner-sharing SCdGaCu2 tetrahedra. In the fourth S2- site, S2- is bonded to one Cu1+, one Cd2+, and two equivalent Ga3+ atoms to form corner-sharing SCdGa2Cu tetrahedra.
DOI: 10.17188/1712293
title: Materials Data on Rb2FeH12(SO7)2 by Materials Project

description: Rb2FeH12(SO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.93–3.35 Å. Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Fe2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Fe2+, and two H1+ atoms.
DOI: 10.17188/1712294
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 is beta-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with nine equivalent MgMg3Ti9 cuboctahedra, corners with nine equivalent TiMg6Ti6 cuboctahedra, edges with six equivalent MgMg3Ti9 cuboctahedra, edges with twelve equivalent TiMg4Ti8 cuboctahedra, faces with five equivalent MgMg3Ti9 cuboctahedra, and faces with fifteen TiMg4Ti8 cuboctahedra. All Mg–Mg bond lengths are 2.97 Å. There are three shorter (2.97 Å) and six longer (3.01 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form distorted TiMg4Ti8 cuboctahedra that share corners with eighteen equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, edges with ten TiMg4Ti8 cuboctahedra, faces with eight equivalent MgMg3Ti9 cuboctahedra, and faces with twelve TiMg4Ti8 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–3.05 Å. In the second Ti site, Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with eighteen equivalent MgMg3Ti9 cuboctahedra, edges with eighteen TiMg4Ti8 cuboctahedra, faces with six equivalent MgMg3Ti9 cuboctahedra, and faces with fourteen TiMg4Ti8 cuboctahedra.
DOI: 10.17188/1712295
title: Materials Data on LaY3 by Materials Project

description: LaY3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded to twelve Y atoms to form LaY12 cuboctahedra that share corners with four equivalent LaY12 cuboctahedra, corners with eight equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen equivalent YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are eight shorter (3.63 Å) and four longer (3.65 Å) La–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent La and eight Y atoms to form YLa4Y8 cuboctahedra that share corners with twelve equivalent YLa4Y8 cuboctahedra, edges with eight equivalent LaY12 cuboctahedra, edges with sixteen YLa4Y8 cuboctahedra, faces with four equivalent LaY12 cuboctahedra, and faces with fourteen YLa4Y8 cuboctahedra. There are four shorter (3.63 Å) and four longer (3.65 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent La and eight equivalent Y atoms to form YLa4Y8 cuboctahedra that share corners with four equivalent YLa4Y8 cuboctahedra, corners with eight equivalent LaY12 cuboctahedra, edges with twenty-four YLa4Y8 cuboctahedra, faces with six equivalent LaY12 cuboctahedra, and faces with twelve YLa4Y8 cuboctahedra.
DOI: 10.17188/1712296
title: Materials Data on Mn3(Ni10B3)2 by Materials Project

description: Mn3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve equivalent Ni atoms to form MnNi12 cuboctahedra that share edges with twenty-four equivalent NiMnNi6B3 tetrahedra and faces with eight equivalent MnNi16 tetrahedra. All Mn–Ni bond lengths are 2.50 Å. In the second Mn site, Mn is bonded to sixteen Ni atoms to form distorted MnNi16 tetrahedra that share edges with six equivalent MnNi16 tetrahedra, edges with twelve equivalent NiMnNi6B3 tetrahedra, faces with four equivalent MnNi12 cuboctahedra, and faces with four equivalent NiMnNi6B3 tetrahedra. There are four shorter (2.37 Å) and twelve longer (2.86 Å) Mn–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to one Mn, six equivalent Ni, and three equivalent B atoms to form NiMnNi6B3 tetrahedra that share corners with three equivalent NiMnNi6B3 tetrahedra, edges with three equivalent MnNi12 cuboctahedra, edges with three equivalent MnNi16 tetrahedra, edges with three equivalent NiMnNi6B3 tetrahedra, a faceface with one MnNi16 tetrahedra, and faces with six equivalent NiMnNi6B3 tetrahedra. All Ni–Ni bond lengths are 2.58 Å. All Ni–B bond lengths are 2.09 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Mn, nine Ni, and two equivalent B atoms. There are one shorter (2.36 Å) and four longer (2.50 Å) Ni–Ni bond lengths. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1712297
title: Materials Data on Ho2S3O20 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: 10.17188/1712298
title: Materials Data on Li2Mn2P2(H4O5)3 by Materials Project

description: Li2Mn2P2(H4O5)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.69 Å. Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.44 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Mn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two equivalent Mn3+, and one H1+ atom.
DOI: 10.17188/1712299
title: Materials Data on YbAgS2 by Materials Project

description: YbAgS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with six equivalent YbS6 octahedra, edges with four equivalent YbS6 octahedra, and edges with eight equivalent AgS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–S bond lengths are 2.75 Å. Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with six equivalent AgS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with eight equivalent YbS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–S bond lengths are 2.75 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Yb3+ and two equivalent Ag1+ atoms to form a mixture of edge and corner-sharing SYb4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to two equivalent Yb3+ and four equivalent Ag1+ atoms to form SYb2Ag4 octahedra that share corners with six equivalent SYb2Ag4 octahedra and edges with twelve SYb4Ag2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1712300
title: Materials Data on Li4FeSb(WO6)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: 10.17188/1712301
title: Materials Data on Eu(Ge3Pt)4 by Materials Project

description: Eu(PtGe3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Ge atoms to form EuGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All Eu–Ge bond lengths are 3.39 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent EuGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.54 Å. Ge is bonded in a 2-coordinate geometry to one Eu, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.58 Å) and one longer (2.66 Å) Ge–Ge bond lengths.
DOI: 10.17188/1712302
title: Materials Data on TiC2(NF)6 by Materials Project

description: TiC(NF2)3CN3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two guanidine molecules and one TiC(NF2)3 sheet oriented in the (0, 0, 1) direction. In the TiC(NF2)3 sheet, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and two F1- atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) N–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent N1- atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one N1- atom.
DOI: 10.17188/1712303
title: Materials Data on Sr2CoN2 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: 10.17188/1712304
title: Materials Data on Li2PtO2 by Materials Project

description: Li2PtO2 is Corundum-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form a mixture of corner and edge-sharing LiO4 trigonal pyramids. There are two shorter (1.97 Å) and two longer (2.13 Å) Li–O bond lengths. Pt2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Li1+ and two equivalent Pt2+ atoms to form a mixture of corner and edge-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–21°.
DOI: 10.17188/1712305
title: Materials Data on NaIO2 by Materials Project

description: NaO2I crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na is bonded in a body-centered cubic geometry to eight equivalent O atoms. All Na–O bond lengths are 2.80 Å. O is bonded to four equivalent Na and two equivalent I atoms to form a mixture of face, edge, and corner-sharing ONa4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. Both O–I bond lengths are 2.13 Å. I is bonded in a square co-planar geometry to four equivalent O atoms.
DOI: 10.17188/1712306
title: Materials Data on P6H24N19 by Materials Project

description: (PN3H4)12N2 is Pyrite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight 1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium-2,2,4,4,6,6-hexamine molecules and four ammonia molecules.
DOI: 10.17188/1712307
title: Materials Data on Mg(FeO2)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: 10.17188/1712308
title: Materials Data on LuGaPd by Materials Project

description: LuPdGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to five equivalent Pd and six equivalent Ga atoms. There are a spread of Lu–Pd bond distances ranging from 2.84–2.98 Å. There are a spread of Lu–Ga bond distances ranging from 3.05–3.25 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.60–2.69 Å. Ga is bonded in a 4-coordinate geometry to six equivalent Lu and four equivalent Pd atoms.
DOI: 10.17188/1712309
title: Materials Data on EuS2 by Materials Project

description: EuS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Eu–S bond lengths are 3.30 Å. S+1.50- is bonded to six equivalent Eu3+ and six equivalent S+1.50- atoms to form a mixture of face, edge, and corner-sharing SEu6S6 cuboctahedra. All S–S bond lengths are 2.81 Å.
DOI: 10.17188/1712310
title: Materials Data on Zr2InTc by Materials Project

description: Zr2TcIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcIn ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one In atom. The Zr–Tc bond length is 2.24 Å. The Zr–In bond length is 3.03 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. In is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1712311
title: Materials Data on Li2(NiO2)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: 10.17188/1712312
title: Materials Data on Rb2AlTlF6 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: 10.17188/1712313
title: Materials Data on FeCo3O8 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: 10.17188/1712314
title: Materials Data on Na2Sb4O11 by Materials Project

description: Na2Sb4O11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are one shorter (2.44 Å) and two longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Sb–O bond distances ranging from 1.95–2.16 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Sb5+ atoms.
DOI: 10.17188/1712315
title: Materials Data on ZnS 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