cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268478
title: Materials Data on Tm3(GePd)4 by Materials Project

description: Tm3(PdGe)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six equivalent Pd and six Ge atoms. There are four shorter (3.04 Å) and two longer (3.12 Å) Tm–Pd bond lengths. There are two shorter (3.00 Å) and four longer (3.02 Å) Tm–Ge bond lengths. In the second Tm site, Tm is bonded to six Ge atoms to form distorted edge-sharing TmGe6 octahedra. All Tm–Ge bond lengths are 3.03 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Tm and four Ge atoms. There are one shorter (2.55 Å) and three longer (2.59 Å) Pd–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tm, two equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Tm and six equivalent Pd atoms.
DOI: 10.17188/1268479
title: Materials Data on PuP by Materials Project

description: PPu is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu3+ is bonded to six equivalent P3- atoms to form a mixture of corner and edge-sharing PuP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–P bond lengths are 2.83 Å. P3- is bonded to six equivalent Pu3+ atoms to form a mixture of corner and edge-sharing PPu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1268480
title: Materials Data on Fe3(O2F)2 by Materials Project

description: Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is two shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.11 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Fe–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.
DOI: 10.17188/1268481
title: Materials Data on HoSnAu by Materials Project

description: HoAuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to six equivalent Au and six equivalent Sn atoms. There are three shorter (3.00 Å) and three longer (3.65 Å) Ho–Au bond lengths. There are three shorter (3.19 Å) and three longer (3.39 Å) Ho–Sn bond lengths. Au is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Sn atoms. There are three shorter (2.82 Å) and one longer (2.95 Å) Au–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Ho and four equivalent Au atoms.
DOI: 10.17188/1268482
title: Materials Data on Cs2NaGaF6 by Materials Project

description: Cs2NaGaF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent GaF6 octahedra, and faces with four equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cs–F bond distances ranging from 3.18–3.40 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine CsF12 cuboctahedra, corners with three equivalent NaF6 octahedra, faces with seven CsF12 cuboctahedra, faces with three equivalent NaF6 octahedra, and faces with four GaF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Cs–F bond distances ranging from 3.16–3.26 Å. Na1+ is bonded to six F1- atoms to form distorted NaF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent GaF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one GaF6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three shorter (2.31 Å) and three longer (2.40 Å) Na–F bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 8°. All Ga–F bond lengths are 1.95 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent F1- atoms to form GaF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent NaF6 octahedra. All Ga–F bond lengths are 1.94 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Cs1+, one Na1+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one Ga3+ atom.
DOI: 10.17188/1268483
title: Materials Data on CeB2Rh2C by Materials Project

description: CeRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Ce–C bond lengths are 2.73 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.20 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Ce3+ and two equivalent B3- atoms.
DOI: 10.17188/1268484
title: Materials Data on NaMoF6 (SG:225) 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: 10.17188/1268486
title: Materials Data on PrB2Rh2C by Materials Project

description: PrRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Pr–C bond lengths are 2.75 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of corner and edge-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.22 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Pr3+ and two equivalent B3- atoms.
DOI: 10.17188/1268487
title: Materials Data on LaB2Rh2C by Materials Project

description: LaRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All La–C bond lengths are 2.76 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.23 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent B3- atoms.
DOI: 10.17188/1268488
title: Materials Data on NdB2Rh2C by Materials Project

description: NdRh2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a square co-planar geometry to four equivalent C4- atoms. All Nd–C bond lengths are 2.74 Å. Rh+3.50+ is bonded to four equivalent B3- atoms to form a mixture of edge and corner-sharing RhB4 tetrahedra. All Rh–B bond lengths are 2.21 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Rh+3.50+ and one C4- atom. The B–C bond length is 1.50 Å. C4- is bonded in a distorted linear geometry to four equivalent Nd3+ and two equivalent B3- atoms.
DOI: 10.17188/1268489
title: Materials Data on S by Materials Project

description: S is alpha Selenium-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hexasulfur molecules. S is bonded in a water-like geometry to two equivalent S atoms. Both S–S bond lengths are 2.07 Å.
DOI: 10.17188/1268490
title: Materials Data on H8C3N2O by Materials Project

description: C3N2H8O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,1-dimethylurea molecules. there are three inequivalent C sites. In the first C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C site, C is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. The C–O bond length is 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. O2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1268491
title: Materials Data on CuH8C2NCl3 by Materials Project

description: (CH3)2NH2CuCl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four dimethylazanium molecules and one CuCl3 ribbon oriented in the (0, 1, -1) direction. In the CuCl3 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form distorted edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.26–2.82 Å. In the second Cu2+ site, Cu2+ is bonded to five Cl1- atoms to form edge-sharing CuCl5 trigonal bipyramids. There are a spread of Cu–Cl bond distances ranging from 2.28–2.65 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cu2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cu2+ atoms.
DOI: 10.17188/1268492
title: Materials Data on Rb3Ca by Materials Project

description: Rb3Ca is beta-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Ca atoms to form distorted RbRb8Ca4 cuboctahedra that share corners with four equivalent CaRb12 cuboctahedra, corners with fourteen equivalent RbRb8Ca4 cuboctahedra, edges with six equivalent CaRb12 cuboctahedra, edges with twelve equivalent RbRb8Ca4 cuboctahedra, faces with four equivalent CaRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Ca4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.58–4.87 Å. There are two shorter (4.66 Å) and two longer (4.73 Å) Rb–Ca bond lengths. Ca is bonded to twelve equivalent Rb atoms to form distorted CaRb12 cuboctahedra that share corners with six equivalent CaRb12 cuboctahedra, corners with twelve equivalent RbRb8Ca4 cuboctahedra, edges with eighteen equivalent RbRb8Ca4 cuboctahedra, faces with eight equivalent CaRb12 cuboctahedra, and faces with twelve equivalent RbRb8Ca4 cuboctahedra.
DOI: 10.17188/1268493
title: Materials Data on TeO2 by Materials Project

description: TeO2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (1.91 Å) and two longer (2.16 Å) Te–O bond lengths. O2- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.
DOI: 10.17188/1268494
title: Materials Data on HgH10C3I3N by Materials Project

description: HgI3C3H7NH3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four trimethylazanium molecules and two HgI3 ribbons oriented in the (1, 0, 0) direction. In each HgI3 ribbon, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.77–3.09 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1268496
title: Materials Data on SrCo2As2(H2O5)2 (SG:14) 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: 10.17188/1268497
title: Materials Data on Mg2SiO4 by Materials Project

description: Mg2SiO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.48 Å. Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.75 Å) and two longer (1.79 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Mg2+ and two equivalent Si4+ atoms to form a mixture of distorted edge, face, and corner-sharing OMg4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Mg2+ and one Si4+ atom to form distorted OMg5Si octahedra that share corners with seventeen OMg4Si2 octahedra, edges with eight equivalent OMg5Si octahedra, and faces with four equivalent OMg4Si2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1268498
title: Materials Data on CsAgCl2 by Materials Project

description: CsAgCl2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–3.94 Å. Ag1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are one shorter (2.55 Å) and four longer (2.75 Å) Ag–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent Cs1+ and one Ag1+ atom to form a mixture of distorted edge and corner-sharing ClCs5Ag octahedra. The corner-sharing octahedral tilt angles are 17°. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Cs1+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1268499
title: Materials Data on CeGaNi by Materials Project

description: CeNiGa crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ni and six equivalent Ga atoms. There are a spread of Ce–Ni bond distances ranging from 2.89–3.00 Å. There are a spread of Ce–Ga bond distances ranging from 3.07–3.18 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Ce and four equivalent Ga atoms. There are a spread of Ni–Ga bond distances ranging from 2.45–2.56 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Ni atoms.
DOI: 10.17188/1268500
title: Materials Data on MgTa2O6 by Materials Project

description: MgTa2O6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with eight equivalent TaO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are two shorter (2.10 Å) and four longer (2.13 Å) Mg–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with four equivalent TaO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are two shorter (1.99 Å) and four longer (2.01 Å) Ta–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1268501
title: Materials Data on CsPH3O3F by Materials Project

description: CsPH3O3F crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CsPH3O3F sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 2-coordinate geometry to two equivalent F1- atoms. There are one shorter (3.09 Å) and one longer (3.15 Å) Cs–F bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one H+0.33+ and three O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are three inequivalent H+0.33+ sites. In the first H+0.33+ site, H+0.33+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the second H+0.33+ site, H+0.33+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.30 Å. The H–F bond length is 1.07 Å. In the third H+0.33+ site, H+0.33+ is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H+0.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.33+ atom. F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one H+0.33+ atom.
DOI: 10.17188/1268502
title: Materials Data on SrYSi4N7 by Materials Project

description: SrYSi4N7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Sr2+ is bonded to twelve N3- atoms to form SrN12 cuboctahedra that share corners with twelve equivalent SrN12 cuboctahedra, edges with twelve SiN4 tetrahedra, and faces with four equivalent YN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.95–3.12 Å. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with twelve SiN4 tetrahedra and faces with four equivalent SrN12 cuboctahedra. There are three shorter (2.32 Å) and three longer (2.33 Å) Y–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six SiN4 tetrahedra, and edges with three equivalent SrN12 cuboctahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Si–N bond distances ranging from 1.72–1.98 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent YN6 octahedra, corners with six equivalent SiN4 tetrahedra, and edges with three equivalent SrN12 cuboctahedra. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.71 Å) and one longer (1.89 Å) Si–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+, one Y3+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one Y3+, and two equivalent Si4+ atoms.
DOI: 10.17188/1268503
title: Materials Data on Ce2ZnHg by Materials Project

description: Ce2HgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Zn atoms. All Ce–Hg bond lengths are 3.25 Å. All Ce–Zn bond lengths are 3.25 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ce atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.
DOI: 10.17188/1268504
title: Materials Data on GdFeO3 (SG:62) 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: 10.17188/1268505
title: Materials Data on Sm2TlZn by Materials Project

description: Sm2ZnTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Tl atoms. All Sm–Zn bond lengths are 3.27 Å. All Sm–Tl bond lengths are 3.27 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Sm atoms.