cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1688928
title: Materials Data on CaYP7O20 by Materials Project

description: CaYP7O20 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.28 Å. There are four 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 YO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There is two shorter (1.48 Å) and two longer (1.66 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra, a cornercorner with one YO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–18°. There are a spread of P–O bond distances ranging from 1.48–1.65 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1688930
title: Materials Data on Fe10O9F11 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: 10.17188/1688931
title: Materials Data on TbMn2BiO6 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: 10.17188/1688932
title: Materials Data on CSN2 by Materials Project

description: CN2S is High Pressure Cadmuum Telluride-derived structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two amino-isothiocyanate molecules. C4+ is bonded in a linear geometry to one N1- and one S2- atom. The C–N bond length is 1.23 Å. The C–S bond length is 1.57 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted linear geometry to one C4+ and one N1- atom. The N–N bond length is 1.20 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one N1- atom. S2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1688933
title: Materials Data on Co2H2CO5 by Materials Project

description: Co2(OH)2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–77°. There are a spread of Co–O bond distances ranging from 1.98–2.07 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are two 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 0.97 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Co2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Co2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C4+ atom.
DOI: 10.17188/1688934
title: Materials Data on Cs2Hg3I8O by Materials Project

description: Cs2Hg3OI8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to one O and eight I atoms. The Cs–O bond length is 3.26 Å. There are a spread of Cs–I bond distances ranging from 4.05–4.38 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–2.93 Å. In the second Hg site, Hg is bonded to four I atoms to form corner-sharing HgI4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.97 Å) Hg–I bond lengths. O is bonded in a bent 120 degrees geometry to two equivalent Cs atoms. There are five inequivalent I sites. In the first I site, I is bonded in a 1-coordinate geometry to two equivalent Cs and one Hg atom. In the second I site, I is bonded in a distorted single-bond geometry to two equivalent Cs and one Hg atom. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs and two equivalent Hg atoms. In the fourth I site, I is bonded to three equivalent Cs and one Hg atom to form a mixture of distorted corner and edge-sharing ICs3Hg trigonal pyramids. In the fifth I site, I is bonded in a 2-coordinate geometry to one Cs and two Hg atoms.
DOI: 10.17188/1688935
title: Materials Data on Nb3Al2N by Materials Project

description: Nb3Al2N is beta Sn-like structured and crystallizes in the cubic P4_332 space group. The structure is zero-dimensional and consists of four Nb3Al2N clusters. Nb is bonded in a single-bond geometry to one N atom. The Nb–N bond length is 1.88 Å. Al is bonded in a single-bond geometry to one N atom. The Al–N bond length is 2.03 Å. N is bonded in a trigonal bipyramidal geometry to three equivalent Nb and two equivalent Al atoms.
DOI: 10.17188/1688936
title: Materials Data on CaLaAl3O7 by Materials Project

description: LaCaAl3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.95 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.87 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form distorted OCa2Al2 tetrahedra that share corners with four OCaLa2Al tetrahedra and edges with two equivalent OCa2LaAl tetrahedra. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OLa2Al2 tetrahedra. In the third O2- site, O2- is bonded to one Ca2+, two equivalent La3+, and one Al3+ atom to form distorted OCaLa2Al tetrahedra that share corners with six OCa2Al2 tetrahedra and edges with two OLa2Al2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ca2+, one La3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OCa2LaAl tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one La3+, and two Al3+ atoms.
DOI: 10.17188/1688937
title: Materials Data on FeH8C4(NO2)3 by Materials Project

description: FeH3(CO2)3CN3H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four guanidinium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.08–2.15 Å. There are three inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+2.50+ site, C+2.50+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.50+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one C+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one C+2.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.50+ atom.
DOI: 10.17188/1688938
title: Materials Data on ThSiRh by Materials Project

description: ThRhSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six equivalent Rh and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Rh6 cuboctahedra. There are two shorter (3.13 Å) and four longer (3.21 Å) Th–Rh bond lengths. There are four shorter (3.16 Å) and two longer (3.23 Å) Th–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.13 Å) and four longer (3.21 Å) Rh–Th bond lengths. There are two shorter (2.40 Å) and one longer (2.42 Å) Rh–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three equivalent Rh atoms.
DOI: 10.17188/1688939
title: Materials Data on Gd4CoB13 by Materials Project

description: Gd4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Gd–B bond distances ranging from 2.60–2.93 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Gd3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.14 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Gd3+ and three B+1.15- atoms. There is two shorter (1.81 Å) and one longer (1.90 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Gd3+, one Co3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.
DOI: 10.17188/1688940
title: Materials Data on HfTc2Mo by Materials Project

description: HfMoTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Hf–Tc bond lengths are 2.76 Å. Mo2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Mo–Tc bond lengths are 2.76 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Hf4+ and four equivalent Mo2+ atoms.
DOI: 10.17188/1688941
title: Materials Data on TiCrAgS4 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: 10.17188/1688942
title: Materials Data on Sr(Mg4Al3)4 by Materials Project

description: Sr(Mg4Al3)4 is gamma-brass-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to seven Mg and nine Al atoms. There are a spread of Sr–Mg bond distances ranging from 3.18–3.59 Å. There are three shorter (3.29 Å) and six longer (3.30 Å) Sr–Al bond lengths. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to five Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.09–3.37 Å. There are a spread of Mg–Al bond distances ranging from 3.06–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Sr, five Mg, and five Al atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.83–3.27 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to one Sr, five Mg, and five Al atoms. There are two shorter (3.19 Å) and two longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.94–3.24 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Sr, three equivalent Mg, and twelve Al atoms. There are a spread of Mg–Al bond distances ranging from 3.11–3.27 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.09 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.33 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to one Sr, eight Mg, and three Al atoms. There are one shorter (2.66 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.74 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to one Sr, seven Mg, and three Al atoms. There are one shorter (2.77 Å) and one longer (2.85 Å) Al–Al bond lengths.
DOI: 10.17188/1688943
title: Materials Data on Cs2NaMoCl6 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: 10.17188/1688944
title: Materials Data on BaBPd4 by Materials Project

description: BaPd4B crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven Pd atoms. There are a spread of Ba–Pd bond distances ranging from 3.13–3.42 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ba and one B atom. The Pd–B bond length is 2.19 Å. In the second Pd site, Pd is bonded in a 1-coordinate geometry to three equivalent Ba and one B atom. The Pd–B bond length is 2.11 Å. In the third Pd site, Pd is bonded in a 2-coordinate geometry to one Ba and two equivalent B atoms. There are one shorter (2.19 Å) and one longer (2.22 Å) Pd–B bond lengths. B is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1688947
title: Materials Data on Li3FeF5 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: 10.17188/1688948
title: Materials Data on K2MoSe2O11 by Materials Project

description: K2MoSe2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.80 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a distorted water-like geometry to three K atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mo, and one Se atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one Se atom.
DOI: 10.17188/1688949
title: Materials Data on TbYNi2 by Materials Project

description: TbYNi2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.86–2.92 Å. Y is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.87–2.93 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Tb, four equivalent Y, and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.57 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Tb, three equivalent Y, and two equivalent Ni atoms.
DOI: 10.17188/1688950
title: Materials Data on EuAs3 by Materials Project

description: EuAs3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu3+ is bonded in a 7-coordinate geometry to ten As1- atoms. There are a spread of Eu–As bond distances ranging from 3.07–3.52 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 4-coordinate geometry to two equivalent Eu3+ and three As1- atoms. There are two shorter (2.51 Å) and one longer (2.54 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two As1- atoms. The As–As bond length is 2.51 Å.
DOI: 10.17188/1688951
title: Materials Data on MgO by Materials Project

description: MgO crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids. In the third O2- site, O2- is bonded to five Mg2+ atoms to form a mixture of edge and corner-sharing OMg5 trigonal bipyramids.
DOI: 10.17188/1688952
title: Materials Data on Gd2GaAg by Materials Project

description: Gd2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Gd–Ag bond lengths are 3.17 Å. All Gd–Ga bond lengths are 3.17 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1688953
title: Materials Data on Tb3(SiC)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