cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1195626
title: Materials Data on Mg(InS2)2 by Materials Project

description: MgIn2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.49 Å. In3+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.65 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent In3+ atoms.
DOI: 10.17188/1195627
title: Materials Data on LaAs by Materials Project

description: LaAs is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. La3+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All La–As bond lengths are 3.24 Å. As3- is bonded in a body-centered cubic geometry to eight equivalent La3+ atoms.
DOI: 10.17188/1195628
title: Materials Data on Na2CO3 by Materials Project

description: Na2CO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.65 Å. In the second Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form face-sharing NaO6 octahedra. All Na–O bond lengths are 2.37 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom.
DOI: 10.17188/1195629
title: Materials Data on Ga2PbO4 by Materials Project

description: PbGa2O4 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ga3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Pb2+ atom.
DOI: 10.17188/1195630
title: Materials Data on SrIn2Ir by Materials Project

description: SrIrIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 1-coordinate geometry to three equivalent Ir and ten equivalent In atoms. There are one shorter (3.13 Å) and two longer (3.27 Å) Sr–Ir bond lengths. There are a spread of Sr–In bond distances ranging from 3.46–3.62 Å. Ir is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent In atoms. There are four shorter (2.80 Å) and two longer (2.85 Å) Ir–In bond lengths. In is bonded in a 3-coordinate geometry to five equivalent Sr and three equivalent Ir atoms.
DOI: 10.17188/1195631
title: Materials Data on YbGeRh by Materials Project

description: YbRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to four equivalent Rh and six equivalent Ge atoms. There are a spread of Yb–Rh bond distances ranging from 2.94–3.08 Å. There are a spread of Yb–Ge bond distances ranging from 3.04–3.29 Å. Rh is bonded in a 8-coordinate geometry to four equivalent Yb and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.56 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Rh atoms.
DOI: 10.17188/1195632
title: Materials Data on Sc2FeS4 by Materials Project

description: FeSc2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.34 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Fe2+ atom.
DOI: 10.17188/1195633
title: Materials Data on HoSb by Materials Project

description: HoSb is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho3+ is bonded to six equivalent Sb3- atoms to form a mixture of edge and corner-sharing HoSb6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–Sb bond lengths are 3.09 Å. Sb3- is bonded to six equivalent Ho3+ atoms to form a mixture of edge and corner-sharing SbHo6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195634
title: Materials Data on Gd3InC by Materials Project

description: Gd3InC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one methane molecule and one Gd3In framework. In the Gd3In framework, Gd is bonded in a linear geometry to two equivalent In atoms. Both Gd–In bond lengths are 2.83 Å. In is bonded to six equivalent Gd atoms to form corner-sharing InGd6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195635
title: Materials Data on GdCuSb2 by Materials Project

description: GdCuSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are four shorter (3.20 Å) and four longer (3.30 Å) Gd–Sb bond lengths. Cu1+ is bonded to four equivalent Sb2- atoms to form a mixture of edge and corner-sharing CuSb4 tetrahedra. All Cu–Sb bond lengths are 2.67 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Cu1+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.08 Å.
DOI: 10.17188/1195636
title: Materials Data on GdTl3 by Materials Project

description: GdTl3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Gd is bonded to twelve equivalent Tl atoms to form GdTl12 cuboctahedra that share corners with twelve equivalent GdTl12 cuboctahedra, edges with twenty-four equivalent TlGd4Tl8 cuboctahedra, faces with six equivalent GdTl12 cuboctahedra, and faces with twelve equivalent TlGd4Tl8 cuboctahedra. All Gd–Tl bond lengths are 3.40 Å. Tl is bonded to four equivalent Gd and eight equivalent Tl atoms to form distorted TlGd4Tl8 cuboctahedra that share corners with twelve equivalent TlGd4Tl8 cuboctahedra, edges with eight equivalent GdTl12 cuboctahedra, edges with sixteen equivalent TlGd4Tl8 cuboctahedra, faces with four equivalent GdTl12 cuboctahedra, and faces with fourteen equivalent TlGd4Tl8 cuboctahedra. All Tl–Tl bond lengths are 3.40 Å.
DOI: 10.17188/1195637
title: Materials Data on Ta2InCuTe4 by Materials Project

description: CuTa2InTe4 is Stannite structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ta3+ is bonded to four equivalent Te2- atoms to form TaTe4 tetrahedra that share corners with four equivalent TaTe4 tetrahedra, corners with four equivalent CuTe4 tetrahedra, and corners with four equivalent InTe4 tetrahedra. All Ta–Te bond lengths are 2.73 Å. Cu1+ is bonded to four equivalent Te2- atoms to form CuTe4 tetrahedra that share corners with four equivalent InTe4 tetrahedra and corners with eight equivalent TaTe4 tetrahedra. All Cu–Te bond lengths are 2.63 Å. In1+ is bonded to four equivalent Te2- atoms to form InTe4 tetrahedra that share corners with four equivalent CuTe4 tetrahedra and corners with eight equivalent TaTe4 tetrahedra. All In–Te bond lengths are 3.16 Å. Te2- is bonded to two equivalent Ta3+, one Cu1+, and one In1+ atom to form distorted corner-sharing TeTa2InCu tetrahedra.
DOI: 10.17188/1195638
title: Materials Data on NbNiTe2 by Materials Project

description: NbNiTe2 crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one NbNiTe2 sheet oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 6-coordinate geometry to four Te2- atoms. There are two shorter (2.81 Å) and two longer (2.85 Å) Nb–Te bond lengths. Ni2+ is bonded to four Te2- atoms to form a mixture of distorted edge and corner-sharing NiTe4 trigonal pyramids. There are two shorter (2.57 Å) and two longer (2.60 Å) Ni–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Ni2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1195639
title: Materials Data on PbSO3 by Materials Project

description: PbSO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S4+ atom.
DOI: 10.17188/1195640
title: Materials Data on Ba2Y(CuO2)4 by Materials Project

description: YBa2Cu4O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.12 Å. Y3+ is bonded in a distorted q6 geometry to two equivalent Cu+2.25+ and eight O2- atoms. Both Y–Cu bond lengths are 2.42 Å. There are four shorter (2.56 Å) and four longer (2.57 Å) Y–O bond lengths. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.94 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a 5-coordinate geometry to one Y3+ and five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.25+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 17°. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.25+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu+2.25+ atoms.
DOI: 10.17188/1195641
title: Materials Data on LaCu2 by Materials Project

description: LaCu2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded to twelve equivalent Cu atoms to form a mixture of edge and face-sharing LaCu12 cuboctahedra. All La–Cu bond lengths are 3.15 Å. Cu is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å.
DOI: 10.17188/1195642
title: Materials Data on Yb(FeGe)2 by Materials Project

description: YbFe2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Fe and eight equivalent Ge atoms. All Yb–Fe bond lengths are 3.31 Å. All Yb–Ge bond lengths are 3.05 Å. Fe is bonded to four equivalent Yb and four equivalent Ge atoms to form a mixture of edge, face, and corner-sharing FeYb4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.38 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Yb, four equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.61 Å.
DOI: 10.17188/1195643
title: Materials Data on In(Mo3Se4)2 by Materials Project

description: In(Mo3Se4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.77 Å. In3+ is bonded in a body-centered cubic geometry to eight Se2- atoms. There are two shorter (2.96 Å) and six longer (3.29 Å) In–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.
DOI: 10.17188/1195644
title: Materials Data on FeSn by Materials Project

description: FeSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a distorted body-centered cubic geometry to two equivalent Fe and six equivalent Sn atoms. Both Fe–Fe bond lengths are 2.56 Å. All Fe–Sn bond lengths are 2.68 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Fe atoms.
DOI: 10.17188/1195645
title: Materials Data on U3MnSb5 by Materials Project

description: U3MnSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. U+4.33+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.08–3.32 Å. Mn2+ is bonded to six equivalent Sb3- atoms to form face-sharing MnSb6 octahedra. All Mn–Sb bond lengths are 2.69 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six equivalent U+4.33+ and two equivalent Sb3- atoms. Both Sb–Sb bond lengths are 3.05 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U+4.33+ and two equivalent Mn2+ atoms to form a mixture of distorted corner, edge, and face-sharing SbU5Mn2 pentagonal bipyramids.
DOI: 10.17188/1195646
title: Materials Data on GdSnAu by Materials Project

description: GdAuSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded to four equivalent Au and six equivalent Sn atoms to form a mixture of distorted corner and face-sharing GdSn6Au4 tetrahedra. All Gd–Au bond lengths are 2.95 Å. All Gd–Sn bond lengths are 3.40 Å. Au is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sn atoms. All Au–Sn bond lengths are 2.95 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Gd and four equivalent Au atoms.
DOI: 10.17188/1195647
title: Materials Data on InPt3 by Materials Project

description: Pt3In is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent In2+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with twelve equivalent PtIn4Pt8 cuboctahedra, edges with eight equivalent InPt12 cuboctahedra, edges with sixteen equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent InPt12 cuboctahedra, and faces with fourteen equivalent PtIn4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.87 Å. All Pt–In bond lengths are 2.87 Å. In2+ is bonded to twelve equivalent Pt+0.67- atoms to form InPt12 cuboctahedra that share corners with twelve equivalent InPt12 cuboctahedra, edges with twenty-four equivalent PtIn4Pt8 cuboctahedra, faces with six equivalent InPt12 cuboctahedra, and faces with twelve equivalent PtIn4Pt8 cuboctahedra.
DOI: 10.17188/1195648
title: Materials Data on BPd3 by Materials Project

description: Pd3B is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pd3B sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a bent 150 degrees geometry to two equivalent B atoms. There are one shorter (2.17 Å) and one longer (2.22 Å) Pd–B bond lengths. In the second Pd site, Pd is bonded in a distorted water-like geometry to two equivalent B atoms. There are one shorter (2.18 Å) and one longer (2.20 Å) Pd–B bond lengths. B is bonded in a 6-coordinate geometry to six Pd atoms.
DOI: 10.17188/1195649
title: Materials Data on Lu4CoB13 by Materials Project

description: Lu4CoB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Lu3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Lu–B bond distances ranging from 2.52–2.86 Å. Co3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Co–B bond lengths are 2.13 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Lu3+, one Co3+, and four B+1.15- atoms. There are a spread of B–B bond distances ranging from 1.76–2.08 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Lu3+ and three B+1.15- atoms. The B–B bond length is 1.83 Å. In the third B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Lu3+ and eight equivalent B+1.15- atoms.
DOI: 10.17188/1195650
title: Materials Data on CdInS2 by Materials Project

description: CdInS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with twelve equivalent InS6 octahedra, edges with six equivalent CdS6 octahedra, and faces with two equivalent InS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–S bond lengths are 2.79 Å. In2+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with twelve equivalent CdS6 octahedra, edges with six equivalent InS6 octahedra, and faces with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All In–S bond lengths are 2.83 Å. S2- is bonded to three equivalent Cd2+ and three equivalent In2+ atoms to form a mixture of distorted corner and edge-sharing SCd3In3 pentagonal pyramids.
DOI: 10.17188/1195651
title: Materials Data on ScAs by Materials Project

description: ScAs is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent As3- atoms to form a mixture of edge and corner-sharing ScAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–As bond lengths are 2.74 Å. As3- is bonded to six equivalent Sc3+ atoms to form a mixture of edge and corner-sharing AsSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1195652
title: Materials Data on U3Te4 by Materials Project

description: U3Te4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U is bonded to eight equivalent Te atoms to form a mixture of distorted edge, face, and corner-sharing UTe8 hexagonal bipyramids. There are four shorter (3.16 Å) and four longer (3.27 Å) U–Te bond lengths. Te is bonded to six equivalent U atoms to form a mixture of distorted edge, face, and corner-sharing TeU6 octahedra. The corner-sharing octahedra tilt angles range from 16–50°.
DOI: 10.17188/1195653
title: Materials Data on ScInPt2 by Materials Project

description: ScPt2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Sc–Pt bond lengths are 2.86 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Sc3+ and four equivalent In1+ atoms. All Pt–In bond lengths are 2.86 Å. In1+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1195655
title: Materials Data on TmAgPb by Materials Project

description: TmAgPb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 5-coordinate geometry to six equivalent Ag and five Pb atoms. There are two shorter (3.31 Å) and four longer (3.62 Å) Tm–Ag bond lengths. There are four shorter (3.18 Å) and one longer (3.24 Å) Tm–Pb bond lengths. Ag is bonded in a 12-coordinate geometry to six equivalent Tm, two equivalent Ag, and four Pb atoms. Both Ag–Ag bond lengths are 3.18 Å. There are two shorter (2.88 Å) and two longer (2.93 Å) Ag–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted q6 geometry to three equivalent Tm and six equivalent Ag atoms. In the second Pb site, Pb is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Ag atoms.
DOI: 10.17188/1195656
title: Materials Data on HfNiSn by Materials Project

description: HfNiSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to six equivalent Ni and four equivalent Sn atoms to form a mixture of distorted corner and face-sharing HfNi6Sn4 tetrahedra. All Hf–Ni bond lengths are 3.17 Å. All Hf–Sn bond lengths are 2.74 Å. Ni is bonded in a distorted q6 geometry to six equivalent Hf and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.74 Å. Sn is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1195657
title: Materials Data on Sc2VB2Ir5 by Materials Project

description: Sc2VIr5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Sc is bonded in a 1-coordinate geometry to ten Ir and three equivalent B atoms. There are a spread of Sc–Ir bond distances ranging from 2.81–2.97 Å. There are one shorter (2.67 Å) and two longer (2.84 Å) Sc–B bond lengths. V is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All V–Ir bond lengths are 2.65 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.25 Å. In the second Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Sc, two equivalent V, and two equivalent B atoms. Both Ir–B bond lengths are 2.22 Å. B is bonded in a 9-coordinate geometry to three equivalent Sc and six Ir atoms.
DOI: 10.17188/1195658
title: Materials Data on CuSO4 by Materials Project

description: CuSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.43 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Cu2+ and one S6+ atom.