cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710432
title: Materials Data on Nd2ScNbO7 by Materials Project

description: Nd2ScNbO7 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 two equivalent NdO8 hexagonal bipyramids, edges with two equivalent ScO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.67 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.63 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are two shorter (2.12 Å) and four longer (2.14 Å) Sc–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent ScO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–49°. There are four shorter (2.00 Å) and two longer (2.04 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six ONd4 tetrahedra and an edgeedge with one ONd2Sc2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Sc3+, and one Nb5+ atom.
DOI: 10.17188/1710436
title: Materials Data on Na8Al6Si6IClO24 by Materials Project

description: Na8Al6Si6O24ICl crystallizes in the cubic P23 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three equivalent O2- and one I1- atom. All Na–O bond lengths are 2.35 Å. The Na–I bond length is 3.02 Å. In the second Na1+ site, Na1+ is bonded to three equivalent O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with three equivalent NaClO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. All Na–O bond lengths are 2.40 Å. The Na–Cl bond length is 2.90 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaClO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. I1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms. Cl1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1710437
title: Materials Data on GaC2NCl4 by Materials Project

description: GaC2NCl4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four GaC2NCl4 clusters. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.12–2.33 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to one N3- and two equivalent Cl1- atoms. The C–N bond length is 1.36 Å. Both C–Cl bond lengths are 2.08 Å. N3- is bonded in a linear geometry to two C2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Ga3+ and one C2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.
DOI: 10.5281/zenodo.4485685
title: Seismology dataset of Chianti swarm in Tuscan Italy

description: Seismology data of Chianti swarm with earthquekes and focal mechanism of 2010-2015 period. Data are download by INGV database.
description: Balocchi P., Lupoli F.C., Riga G. (2016); La sequenza sismica dei monti del Chianti in Toscana e alcune considerazioni sulla struttura sismogenetica e il modello sismotettonico. Atti Soc. Nat. e Mat. di Modena, 147, pp. 39-52.
DOI: 10.17188/1710438
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.96 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.12 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.41 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 6-coordinate geometry to three equivalent Mg and three Si atoms. There are one shorter (2.43 Å) and two longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.
DOI: 10.5281/zenodo.4485684
title: Seismology dataset of Chianti swarm in Tuscan Italy

description: Seismology data of Chianti swarm with earthquekes and focal mechanism of 2010-2015 period. Data are download by INGV database.
description: Balocchi P., Lupoli F.C., Riga G. (2016); La sequenza sismica dei monti del Chianti in Toscana e alcune considerazioni sulla struttura sismogenetica e il modello sismotettonico. Atti Soc. Nat. e Mat. di Modena, 147, pp. 39-52.
DOI: 10.17188/1710439
title: Materials Data on LiV2F7 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: 10.17188/1710440
title: Materials Data on BaSi12Pt5 by Materials Project

description: BaPt5Si12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four Pt2- atoms. All Ba–Pt bond lengths are 3.48 Å. There are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the second Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. There are four shorter (2.55 Å) and four longer (2.56 Å) Pt–Si bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and six Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.48 Å. In the fourth Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.75 Å. In the fifth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to eight Si+0.67+ atoms. There are a spread of Pt–Si bond distances ranging from 2.43–2.89 Å. In the sixth Pt2- site, Pt2- is bonded in a body-centered cubic geometry to eight Si+0.67+ atoms. All Pt–Si bond lengths are 2.54 Å. There are six inequivalent Si+0.67+ sites. In the first Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra. In the second Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the third Si+0.67+ site, Si+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the fourth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the fifth Si+0.67+ site, Si+0.67+ is bonded in a distorted trigonal non-coplanar geometry to three Pt2- atoms. In the sixth Si+0.67+ site, Si+0.67+ is bonded to four Pt2- atoms to form a mixture of edge and corner-sharing SiPt4 tetrahedra.
DOI: 10.17188/1710441
title: Materials Data on Li3Mn4CrO8 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: 10.17188/1710442
title: Materials Data on Li10V5Cr3O16 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: 10.17188/1710443
title: Materials Data on SrRhO3 by Materials Project

description: SrRhO3 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.84 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are four shorter (2.04 Å) and two longer (2.05 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Rh4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Rh4+ atoms.
DOI: 10.17188/1710444
title: Materials Data on K2HgSbI6 by Materials Project

description: K2HgSbI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form distorted KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent SbI6 octahedra. All K–I bond lengths are 4.35 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.12 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.03 Å. I1- is bonded in a linear geometry to four equivalent K1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1710445
title: Materials Data on Mn4Sb3As by Materials Project

description: Mn4Sb3As is Caswellsilverite-like structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to three equivalent Sb+1.67- and three equivalent As3- atoms to form a mixture of distorted edge, corner, and face-sharing MnSb3As3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. All Mn–Sb bond lengths are 2.73 Å. All Mn–As bond lengths are 2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Sb+1.67- atoms to form MnSb6 octahedra that share corners with twelve MnSb3As3 octahedra, edges with six equivalent MnSb6 octahedra, and faces with two MnSb3As3 octahedra. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.70 Å) and three longer (2.71 Å) Mn–Sb bond lengths. There are two inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to six Mn2+ atoms. As3- is bonded in a 6-coordinate geometry to six equivalent Mn2+ atoms.
DOI: 10.17188/1710446
title: Materials Data on V12Fe6O35 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: 10.17188/1710447
title: Materials Data on LuMn2 by Materials Project

description: LuMn2 is Hexagonal Laves structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Lu and twelve Mn atoms. There are a spread of Lu–Lu bond distances ranging from 3.07–3.14 Å. There are a spread of Lu–Mn bond distances ranging from 2.93–3.00 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six equivalent Lu and six Mn atoms to form a mixture of corner, edge, and face-sharing MnLu6Mn6 cuboctahedra. There are two shorter (2.57 Å) and four longer (2.58 Å) Mn–Mn bond lengths. In the second Mn site, Mn is bonded to six equivalent Lu and six Mn atoms to form a mixture of corner, edge, and face-sharing MnLu6Mn6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the third Mn site, Mn is bonded to six equivalent Lu and six Mn atoms to form a mixture of corner, edge, and face-sharing MnLu6Mn6 cuboctahedra.
DOI: 10.17188/1710448
title: Materials Data on GdSnPd by Materials Project

description: GdPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 1-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of Gd–Pd bond distances ranging from 3.10–3.55 Å. There are a spread of Gd–Sn bond distances ranging from 3.23–3.36 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.72–2.90 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Gd and four equivalent Pd atoms.
DOI: 10.17188/1710449
title: Materials Data on PaBeO3 by Materials Project

description: BePaO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be2+ is bonded to six equivalent O2- atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent PaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.80 Å. Pa4+ is bonded to twelve equivalent O2- atoms to form PaO12 cuboctahedra that share corners with twelve equivalent PaO12 cuboctahedra, faces with six equivalent PaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Pa–O bond lengths are 2.55 Å. O2- is bonded in a distorted linear geometry to two equivalent Be2+ and four equivalent Pa4+ atoms.
DOI: 10.17188/1710450
title: Materials Data on MgSi by Materials Project

description: MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.96 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Mg and two equivalent Si atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Si–Si bond lengths.
DOI: 10.17188/1710451
title: Materials Data on NaMg6W by Materials Project

description: NaMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to ten Mg and two equivalent W atoms to form NaMg10W2 cuboctahedra that share corners with four equivalent MgNa2Mg10 cuboctahedra, corners with six equivalent NaMg10W2 cuboctahedra, edges with two equivalent MgNa2Mg10 cuboctahedra, edges with four equivalent WNa2Mg10 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with two equivalent WNa2Mg10 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 2.97–3.27 Å. Both Na–W bond lengths are 3.18 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent W atoms. There are a spread of Mg–Mg bond distances ranging from 2.88–3.40 Å. Both Mg–W bond lengths are 2.97 Å. In the second Mg site, Mg is bonded to two equivalent Na and ten Mg atoms to form MgNa2Mg10 cuboctahedra that share corners with four equivalent NaMg10W2 cuboctahedra, corners with six equivalent MgNa2Mg10 cuboctahedra, edges with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent MgNa2Mg10 cuboctahedra, and faces with six equivalent WNa2Mg10 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, four Mg, and two equivalent W atoms. There are one shorter (2.99 Å) and one longer (3.25 Å) Mg–W bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to six Mg and two equivalent W atoms. Both Mg–W bond lengths are 3.14 Å. W is bonded to two equivalent Na and ten Mg atoms to form WNa2Mg10 cuboctahedra that share corners with six equivalent WNa2Mg10 cuboctahedra, edges with four equivalent NaMg10W2 cuboctahedra, faces with two equivalent NaMg10W2 cuboctahedra, faces with two equivalent WNa2Mg10 cuboctahedra, and faces with six equivalent MgNa2Mg10 cuboctahedra.
DOI: 10.17188/1710452
title: Materials Data on ZnO2 by Materials Project

description: ZnO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.41 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.40 Å. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.40 Å. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.38 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two Zn and one O atom. In the fifth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra. In the sixth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra. In the seventh O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra. In the eighth O site, O is bonded to four Zn atoms to form a mixture of edge and corner-sharing OZn4 tetrahedra.
DOI: 10.17188/1710453
title: Materials Data on Y5Ge3C by Materials Project

description: Y5Ge3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.04–3.06 Å. In the second Y site, Y is bonded in a 2-coordinate geometry to five Ge and two equivalent C atoms. There are a spread of Y–Ge bond distances ranging from 3.01–3.59 Å. Both Y–C bond lengths are 2.50 Å. In the third Y site, Y is bonded in a 2-coordinate geometry to five Ge and two equivalent C atoms. There are a spread of Y–Ge bond distances ranging from 3.01–3.60 Å. Both Y–C bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Y atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Y atoms. C is bonded to six Y atoms to form face-sharing CY6 octahedra.
DOI: 10.17188/1710454
title: Materials Data on Y2ZnAu by Materials Project

description: Y2AuZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Zn atoms. All Y–Au bond lengths are 3.12 Å. All Y–Zn bond lengths are 3.12 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1710455
title: Materials Data on Ti(NCl3)2 by Materials Project

description: TiCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four TiCl6 clusters. In each TiCl6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.34 Å. Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1710456
title: Materials Data on CrOF 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: 10.17188/1710457
title: Materials Data on MgSc2Hg by Materials Project

description: MgSc2Hg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MgSc2Hg ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to two equivalent Sc atoms. Both Mg–Sc bond lengths are 3.04 Å. Sc is bonded in a linear geometry to one Mg and one Hg atom. The Sc–Hg bond length is 2.90 Å. Hg is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1710458
title: Materials Data on GdCoO3 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