cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707716
title: Materials Data on DyCuGe by Materials Project

description: DyCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing DyCu6Ge6 cuboctahedra. All Dy–Cu bond lengths are 3.07 Å. All Dy–Ge bond lengths are 3.07 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.44 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Cu atoms.
DOI: 10.17188/1707717
title: Materials Data on Li3SbF6 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: 10.17188/1707718
title: Materials Data on Na3W2(ClO)4 by Materials Project

description: Na3W2(OCl)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Na–O bond lengths are 2.84 Å. There are a spread of Na–Cl bond distances ranging from 2.85–3.04 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Na–O bond lengths are 2.76 Å. There are a spread of Na–Cl bond distances ranging from 2.85–3.05 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Na–O bond lengths are 2.75 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.12 Å. There are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to four equivalent O2- and two Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–O bond lengths are 2.04 Å. There are one shorter (2.45 Å) and one longer (2.56 Å) W–Cl bond lengths. In the second W+4.50+ site, W+4.50+ is bonded to four equivalent O2- and two Cl1- atoms to form distorted corner-sharing WCl2O4 octahedra. The corner-sharing octahedral tilt angles are 5°. All W–O bond lengths are 1.97 Å. There are one shorter (2.43 Å) and one longer (2.51 Å) W–Cl bond lengths. O2- is bonded to three Na1+ and two W+4.50+ atoms to form distorted ONa3W2 square pyramids that share corners with three equivalent ClNa5W octahedra, corners with two equivalent ClNa4W square pyramids, corners with three equivalent ONa3W2 square pyramids, edges with three equivalent ONa3W2 square pyramids, a faceface with one ClNa5W octahedra, a faceface with one ClNa4W square pyramid, and faces with two equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 45–51°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Na1+ and one W+4.50+ atom to form distorted ClNa5W octahedra that share corners with four equivalent ClNa5W octahedra, corners with twelve equivalent ONa3W2 square pyramids, edges with four equivalent ClNa4W square pyramids, and faces with four equivalent ONa3W2 square pyramids. The corner-sharing octahedra tilt angles range from 22–23°. In the second Cl1- site, Cl1- is bonded to four Na1+ and one W+4.50+ atom to form distorted ClNa4W square pyramids that share corners with four equivalent ClNa4W square pyramids, corners with eight equivalent ONa3W2 square pyramids, edges with four equivalent ClNa5W octahedra, and faces with four equivalent ONa3W2 square pyramids. In the third Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to three Na1+ and one W+4.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to three Na1+ and one W+4.50+ atom.
DOI: 10.17188/1707719
title: Materials Data on TbS3 by Materials Project

description: TbS2S crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one TbS2 sheet oriented in the (0, 0, 1) direction. In the TbS2 sheet, Tb4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent S+1.33- atoms. All Tb–S bond lengths are 2.61 Å. S+1.33- is bonded in a linear geometry to two equivalent Tb4+ atoms.
DOI: 10.17188/1707720
title: Materials Data on Mo3(NO5)2 by Materials Project

description: Mo3O10N2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight ammonia molecules and two Mo3O10 ribbons oriented in the (1, 0, 0) direction. In each Mo3O10 ribbon, there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.29 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.35 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms.
DOI: 10.17188/1707721
title: Materials Data on Lu2TlIn by Materials Project

description: Lu2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Lu–Tl bond lengths are 3.23 Å. All Lu–In bond lengths are 3.23 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Lu atoms. In is bonded in a body-centered cubic geometry to eight equivalent Lu atoms.
DOI: 10.17188/1707722
title: Materials Data on H6C2(NO)3 by Materials Project

description: (C2N3H5O2)2H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four biuret molecules and four water molecules.
DOI: 10.17188/1707724
title: Materials Data on Y2TlCu by Materials Project

description: Y2CuTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CuTl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Cu and one Tl atom. The Y–Cu bond length is 2.80 Å. The Y–Tl bond length is 3.03 Å. Cu is bonded in a linear geometry to two equivalent Y atoms. Tl is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1707725
title: Materials Data on Si2MoO7 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: 10.17188/1707726
title: Materials Data on Sm2CoNiO6 by Materials Project

description: Sm2CoNiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.71 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Ni–O bond distances ranging from 1.99–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+, one Co4+, and one Ni2+ atom to form distorted corner-sharing OSm2CoNi tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Co4+, and one Ni2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sm3+, one Co4+, and one Ni2+ atom.
DOI: 10.17188/1707728
title: Materials Data on Mn7P12WO48 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: 10.17188/1707729
title: Materials Data on CuH4C10(N2F7)2 by Materials Project

description: CuH4(CN)4(CF)2(CF3)4 crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of sixteen fluoroform molecules, eight fluoromethane molecules, and four CuH4(CN)4 clusters. In each CuH4(CN)4 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.98 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 1.32 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C2+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C2+, and one H1+ atom. The N–H bond length is 1.02 Å. There are two 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.
DOI: 10.17188/1707730
title: Materials Data on VSb(SeO3)4 by Materials Project

description: VSb(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.06 Å) V–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.82 Å) Se–O bond length. In the second Se+3.50+ site, Se+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom.
DOI: 10.17188/1707731
title: Materials Data on Ba3(VN2)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: 10.17188/1707732
title: Materials Data on K2NbV(PO5)2 by Materials Project

description: K2NbV(PO5)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.19 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.34 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–O bond distances ranging from 1.86–2.18 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. 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 NbO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NbO6 octahedra and corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one V3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one V3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Nb5+, and one V3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Nb5+, and one P5+ atom.
DOI: 10.17188/1707733
title: Materials Data on Sc(CO2)3 by Materials Project

description: Sc(CO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.13 Å) Sc–O bond lengths. In the second Sc2+ site, Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom.
DOI: 10.17188/1707735
title: Materials Data on Sr3CaSn16 by Materials Project

description: Sr3CaSn16 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.66 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.68 Å. Ca is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.44–3.63 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Sr and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.36 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sr, one Ca, and eight Sn atoms. There are four shorter (3.34 Å) and four longer (3.37 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two Sr, one Ca, and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.34–3.36 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sr, one Ca, and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.44 Å. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Sr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.96–3.44 Å. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to one Sr, two equivalent Ca, and six Sn atoms. There are one shorter (2.98 Å) and one longer (3.38 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to three Sr and six Sn atoms. The Sn–Sn bond length is 3.42 Å. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Ca, and six Sn atoms. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and six Sn atoms.
DOI: 10.17188/1707736
title: Materials Data on Dy3NiPd2 by Materials Project

description: Dy3Pd2Ni crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to five Pd and two equivalent Ni atoms. There are a spread of Dy–Pd bond distances ranging from 2.91–3.04 Å. Both Dy–Ni bond lengths are 2.94 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Pd and one Ni atom. There are a spread of Dy–Pd bond distances ranging from 2.87–3.01 Å. The Dy–Ni bond length is 2.92 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to three equivalent Pd and four equivalent Ni atoms. There are one shorter (2.93 Å) and two longer (2.99 Å) Dy–Pd bond lengths. There are a spread of Dy–Ni bond distances ranging from 2.91–2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to seven Dy atoms. In the second Pd site, Pd is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. Both Pd–Ni bond lengths are 2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Dy and two equivalent Pd atoms.
DOI: 10.17188/1707737
title: Materials Data on Rb8Zr6BBr20 by Materials Project

description: Rb8Zr6BBr20 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four Br1- atoms. There are one shorter (3.28 Å) and three longer (3.48 Å) Rb–Br bond lengths. Zr+2.50+ is bonded to one B3- and five Br1- atoms to form a mixture of edge and corner-sharing ZrBBr5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.33 Å. There are four shorter (2.75 Å) and one longer (2.95 Å) Zr–Br bond lengths. B3- is bonded to six equivalent Zr+2.50+ atoms to form BZr6 octahedra that share corners with six equivalent BrRb4Zr trigonal bipyramids. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Rb1+ and one Zr+2.50+ atom to form distorted BrRb4Zr trigonal bipyramids that share a cornercorner with one BZr6 octahedra, corners with four equivalent BrRb4 tetrahedra, and edges with four equivalent BrRb4Zr trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second Br1- site, Br1- is bonded to four equivalent Rb1+ atoms to form corner-sharing BrRb4 tetrahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Zr+2.50+ atoms.
DOI: 10.17188/1707849
title: Materials Data on Tm(GaFe)6 by Materials Project

description: Tm(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Tm is bonded to twelve Fe and eight Ga atoms to form distorted TmGa8Fe12 hexagonal bipyramids that share corners with eight equivalent TmGa8Fe12 hexagonal bipyramids, faces with twenty-four FeTm2Ga6Fe4 cuboctahedra, and faces with two equivalent TmGa8Fe12 hexagonal bipyramids. There are four shorter (3.25 Å) and eight longer (3.28 Å) Tm–Fe bond lengths. There are a spread of Tm–Ga bond distances ranging from 2.83–2.97 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tm, four equivalent Fe, and six Ga atoms to form distorted FeTm2Ga6Fe4 cuboctahedra that share corners with fourteen FeTm2Ga6Fe4 cuboctahedra, edges with seven FeTm2Ga6Fe4 cuboctahedra, faces with nine FeTm2Ga6Fe4 cuboctahedra, and faces with four equivalent TmGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.55–2.61 Å. In the second Fe site, Fe is bonded to two equivalent Tm, four Fe, and six Ga atoms to form distorted FeTm2Ga6Fe4 cuboctahedra that share corners with fourteen FeTm2Ga6Fe4 cuboctahedra, edges with six FeTm2Ga6Fe4 cuboctahedra, faces with ten FeTm2Ga6Fe4 cuboctahedra, and faces with four equivalent TmGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.50 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ga atom. The Ga–Tm bond length is 2.83 Å. There are four shorter (2.60 Å) and two longer (2.61 Å) Ga–Fe bond lengths. The Ga–Ga bond length is 2.82 Å. In the second Ga site, Ga is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ga atom. The Ga–Tm bond length is 2.83 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Tm, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, six Fe, and two equivalent Ga atoms. In the fifth Ga site, Ga is bonded in a 8-coordinate geometry to one Tm, six Fe, and one Ga atom. Both Ga–Fe bond lengths are 2.61 Å. The Ga–Ga bond length is 2.82 Å.
DOI: 10.17188/1707850
title: Materials Data on Sm2MnSb3 by Materials Project

description: Mn(SmSb)2Sb crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one antimony molecule, one manganese molecule, and two stibanylidynesamarium molecules.
DOI: 10.17188/1707851
title: Materials Data on Fe5O3F7 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