cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1740144
title: Materials Data on SrAl4Si2N8O by Materials Project

description: SrAl4Si2N8O crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sr2+ is bonded in a water-like geometry to two equivalent N+2.50- atoms. Both Sr–N bond lengths are 2.54 Å. Al3+ is bonded to four N+2.50- atoms to form AlN4 tetrahedra that share corners with three equivalent SiN3O tetrahedra and corners with four equivalent AlN4 tetrahedra. All Al–N bond lengths are 1.87 Å. Si4+ is bonded to three N+2.50- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one SiN3O tetrahedra and corners with six equivalent AlN4 tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.64 Å. There are three inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. In the second N+2.50- site, N+2.50- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Al3+ atoms. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to two equivalent Al3+ and one Si4+ atom. O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1740145
title: Materials Data on VFeCoSb by Materials Project

description: CoFeVSb is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms. All V–Fe bond lengths are 2.60 Å. All V–Co bond lengths are 2.60 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.60 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Co–Sb bond lengths are 2.60 Å. Sb is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Co atoms.
DOI: 10.17188/1740146
title: Materials Data on CeGaRh by Materials Project

description: CeRhGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 2-coordinate geometry to four equivalent Rh and six equivalent Ga atoms. There are a spread of Ce–Rh bond distances ranging from 2.88–3.09 Å. There are a spread of Ce–Ga bond distances ranging from 3.14–3.23 Å. Rh is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.55–2.62 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Rh atoms.
DOI: 10.17188/1740147
title: Materials Data on Gd2Cl3 by Materials Project

description: Gd2Cl3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.80–3.08 Å. In the second Gd site, Gd is bonded in a distorted pentagonal planar geometry to five Cl atoms. There are a spread of Gd–Cl bond distances ranging from 2.72–2.85 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Gd atoms. In the second Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Gd atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Gd atoms.
DOI: 10.17188/1740148
title: Materials Data on YbCu2(MoO4)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: 10.17188/1740149
title: Materials Data on KLa(MoO4)2 by Materials Project

description: KLa(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.28 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.77 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one La3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one La3+, and one Mo6+ atom.
DOI: 10.17188/1740150
title: Materials Data on CaNCl3 by Materials Project

description: CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1740151
title: Materials Data on Rb2WSO4 by Materials Project

description: Rb2WO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Rb2WO4 sheets oriented in the (0, 0, 1) direction. In each Rb2WO4 sheet, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Rb–O bond lengths are 2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.25 Å. W2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All W–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ atom.
DOI: 10.17188/1740153
title: Materials Data on Y2Ge2Ru by Materials Project

description: Y2RuGe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to two equivalent Ru and six Ge atoms. Both Y–Ru bond lengths are 3.30 Å. There are a spread of Y–Ge bond distances ranging from 2.92–3.24 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to four equivalent Ru and seven Ge atoms. There are a spread of Y–Ru bond distances ranging from 3.07–3.18 Å. There are a spread of Y–Ge bond distances ranging from 2.95–3.44 Å. Ru is bonded in a 10-coordinate geometry to six Y and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.63 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to six Y, three equivalent Ru, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Y, one Ru, and one Ge atom. The Ge–Ge bond length is 2.66 Å.
DOI: 10.17188/1740154
title: Materials Data on BH6N by Materials Project

description: NH3BH3 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NH3BH3 clusters. B3- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The B–N bond length is 1.59 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. N3- is bonded in a tetrahedral geometry to one B3- and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1740155
title: Materials Data on Mn3(OF2)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: 10.17188/1740156
title: Materials Data on V6Ga7 by Materials Project

description: V6Ga7 is gamma-brass-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are six inequivalent V sites. In the first V site, V is bonded in a 12-coordinate geometry to four V and eight Ga atoms. There are a spread of V–V bond distances ranging from 2.69–2.82 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.70 Å. In the second V site, V is bonded in a 12-coordinate geometry to five V and seven Ga atoms. There are a spread of V–V bond distances ranging from 2.61–2.81 Å. There are a spread of V–Ga bond distances ranging from 2.59–2.75 Å. In the third V site, V is bonded in a 2-coordinate geometry to five V and eight Ga atoms. There are two shorter (2.63 Å) and one longer (2.67 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.64–2.99 Å. In the fourth V site, V is bonded in a 3-coordinate geometry to four V and nine Ga atoms. There are one shorter (2.62 Å) and one longer (2.64 Å) V–V bond lengths. There are a spread of V–Ga bond distances ranging from 2.62–2.94 Å. In the fifth V site, V is bonded in a 11-coordinate geometry to three V and ten Ga atoms. There are a spread of V–Ga bond distances ranging from 2.65–2.90 Å. In the sixth V site, V is bonded in a 12-coordinate geometry to seven V and five Ga atoms. The V–V bond length is 2.77 Å. There are a spread of V–Ga bond distances ranging from 2.69–2.73 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 11-coordinate geometry to seven V and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.69–2.74 Å. In the third Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. There are two shorter (2.68 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 11-coordinate geometry to six V and five Ga atoms. The Ga–Ga bond length is 2.81 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to eight V and four Ga atoms. The Ga–Ga bond length is 2.64 Å.
DOI: 10.17188/1740157
title: Materials Data on Li2V2(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: 10.17188/1740158
title: Materials Data on LaGa4Os by Materials Project

description: LaOsGa4 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to four equivalent Os and twelve Ga atoms. All La–Os bond lengths are 3.54 Å. There are a spread of La–Ga bond distances ranging from 3.06–3.50 Å. In the second La site, La is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of La–Ga bond distances ranging from 3.10–3.54 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.62–2.69 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent La and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.60–2.69 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three La, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.83 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.86 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent La, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.83 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two La, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.78 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four La, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the sixth Ga site, Ga is bonded to six La and six Ga atoms to form face-sharing GaLa6Ga6 cuboctahedra.
DOI: 10.17188/1740160
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. There are one shorter (2.34 Å) and three longer (2.37 Å) Zn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.34 Å. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fourth S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.37 Å) S–Zn bond lengths.
DOI: 10.17188/1740161
title: Materials Data on Ca4Al6SO16 by Materials Project

description: Ca4Al6SO16 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ca2+ is bonded to four O2- atoms to form distorted CaO4 tetrahedra that share a cornercorner with one SO4 tetrahedra and corners with six AlO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.34 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the third Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share corners with four equivalent CaO4 tetrahedra. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1740163
title: Materials Data on CsVP3HO10 by Materials Project

description: CsVP3HO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.13–3.58 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.02 Å) and two longer (2.09 Å) V–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 two equivalent VO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.
DOI: 10.17188/1740164
title: Materials Data on SmMoClO4 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: 10.17188/1740165
title: Materials Data on Sc2CuAg by Materials Project

description: Sc2AgCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2AgCu ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Ag and one Cu atom. The Sc–Ag bond length is 2.71 Å. The Sc–Cu bond length is 2.47 Å. Ag is bonded in a linear geometry to two equivalent Sc atoms. Cu is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1740167
title: Materials Data on Ba2CaN2 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: 10.17188/1740168
title: Materials Data on Na3YN2 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: 10.17188/1740169
title: Materials Data on Cu2Te2Pb(ClO3)2 by Materials Project

description: PbCu2(TeO3)2Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.00 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There is two shorter (1.95 Å) and one longer (2.01 Å) Cu–O bond length. There are a spread of Cu–Cl bond distances ranging from 2.32–2.95 Å. Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.88 Å. There are one shorter (3.00 Å) and one longer (3.01 Å) Pb–Cl bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are three shorter (1.94 Å) and one longer (2.36 Å) Te–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, two equivalent Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+ and two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, two equivalent Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1740170
title: Materials Data on Rb2PrCuI6 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: 10.17188/1740171
title: Materials Data on NbVO4 by Materials Project

description: NbVO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 1.99–2.35 Å. V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two equivalent V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nb5+ and one V3+ atom.
DOI: 10.17188/1740172
title: Materials Data on CaMn4(SiO3)5 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: 10.17188/1740174
title: Materials Data on Y2PdAu by Materials Project

description: Y2PdAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdAu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Au atom. The Y–Pd bond length is 2.55 Å. The Y–Au bond length is 2.81 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Au is bonded in a linear geometry to two equivalent Y atoms.