cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1733610
title: Materials Data on CrPC5Br3O5 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: 10.17188/1733611
title: Materials Data on CaYb3Mn4O12 by Materials Project

description: CaYb3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm 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 2.30–2.62 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.60 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.58 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.56 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Mn–O bond distances ranging from 1.92–1.94 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There is three shorter (1.93 Å) and three longer (1.94 Å) Mn–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, and two Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Yb3+ and two Mn+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Yb3+, and two Mn+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Yb3+, and two equivalent Mn+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Yb3+, and two equivalent Mn+3.25+ atoms. In the seventh O2- site, O2- is bonded to two Yb3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OYb2Mn2 tetrahedra. In the eighth O2- site, O2- is bonded to two Yb3+ and two equivalent Mn+3.25+ atoms to form distorted corner-sharing OYb2Mn2 tetrahedra.
DOI: 10.17188/1733612
title: Materials Data on NaFe2(PO4)2 by Materials Project

description: NaFe2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.67 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.48 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Fe–O bond distances ranging from 1.88–1.94 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 a cornercorner with one NaO6 octahedra, corners with two equivalent FeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe+2.50+, and one P5+ atom.
DOI: 10.17188/1733613
title: Materials Data on Ti4GaCo2Si by Materials Project

description: Ti4Co2GaSi is beta Np-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, three equivalent Ga, and one Si atom. There are three shorter (2.63 Å) and one longer (2.66 Å) Ti–Ti bond lengths. There are three shorter (3.07 Å) and three longer (3.09 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 2.64 Å. The Ti–Si bond length is 2.63 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, six Co, one Ga, and three equivalent Si atoms. There are one shorter (2.61 Å) and three longer (2.64 Å) Ti–Ti bond lengths. There are three shorter (2.99 Å) and three longer (3.01 Å) Ti–Co bond lengths. The Ti–Ga bond length is 2.64 Å. All Ti–Si bond lengths are 2.62 Å. In the third Ti site, Ti is bonded to four Ti, four Co, three equivalent Ga, and three equivalent Si atoms to form distorted face-sharing TiTi4Ga3Co4Si3 tetrahedra. There are one shorter (2.56 Å) and three longer (2.61 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.04 Å. All Ti–Si bond lengths are 3.03 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four Ti, four Co, three equivalent Ga, and three equivalent Si atoms. There are three shorter (2.65 Å) and one longer (2.71 Å) Ti–Co bond lengths. All Ti–Ga bond lengths are 3.05 Å. All Ti–Si bond lengths are 3.04 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to ten Ti, three equivalent Ga, and one Si atom. All Co–Ga bond lengths are 2.65 Å. The Co–Si bond length is 2.55 Å. In the second Co site, Co is bonded in a 8-coordinate geometry to ten Ti, one Ga, and three equivalent Si atoms. The Co–Ga bond length is 2.70 Å. All Co–Si bond lengths are 2.62 Å. Ga is bonded in a 8-coordinate geometry to ten Ti and four Co atoms. Si is bonded in a 8-coordinate geometry to ten Ti and four Co atoms.
DOI: 10.17188/1733614
title: Materials Data on Co10Ge3O16 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: 10.17188/1733615
title: Materials Data on EuC10 by Materials Project

description: EuC10 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Eu2+ is bonded to eight C+0.20- atoms to form distorted face-sharing EuC8 hexagonal bipyramids. There are four shorter (2.58 Å) and four longer (2.73 Å) Eu–C bond lengths. There are three inequivalent C+0.20- sites. In the first C+0.20- site, C+0.20- is bonded in a 4-coordinate geometry to one Eu2+ and three C+0.20- atoms. There are a spread of C–C bond distances ranging from 1.39–1.45 Å. In the second C+0.20- site, C+0.20- is bonded in a trigonal planar geometry to three C+0.20- atoms. Both C–C bond lengths are 1.48 Å. In the third C+0.20- site, C+0.20- is bonded in a 4-coordinate geometry to two equivalent Eu2+ and two equivalent C+0.20- atoms.
DOI: 10.17188/1733616
title: Materials Data on Ca2MgAl by Materials Project

description: Ca2MgAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2MgAl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Mg and one Al atom. The Ca–Mg bond length is 3.46 Å. The Ca–Al bond length is 2.94 Å. Mg is bonded in a linear geometry to two equivalent Ca atoms. Al is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1733617
title: Materials Data on Tb3Sb5O12 by Materials Project

description: Tb3Sb5O12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.61 Å) Tb–O bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Sb–O bond lengths are 2.03 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.23 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Sb3+ atoms.
DOI: 10.17188/1733618
title: Materials Data on MgB2O7 by Materials Project

description: MgB2O7 crystallizes in the tetragonal P4_2 space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.11 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with three equivalent MgO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–53°. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent B atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Mg and one B atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mg and one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one B atom.
DOI: 10.17188/1733619
title: Materials Data on Y6Ga17Pt5 by Materials Project

description: Y6Pt5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share an edgeedge with one GaY4Ga4Pt4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.16–3.26 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Y–Pt bond lengths. There are a spread of Y–Ga bond distances ranging from 3.04–3.45 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Pt and nine Ga atoms. There are a spread of Y–Pt bond distances ranging from 3.08–3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.42 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to two equivalent Y and six Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.54–2.71 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.58–2.83 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to four equivalent Y and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Pt–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.73 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three Y, three Pt, and three equivalent Ga atoms. There are one shorter (2.64 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pt, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.71 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Y, four equivalent Pt, and four Ga atoms to form distorted GaY4Ga4Pt4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1733620
title: Materials Data on Zn2CuNi by Materials Project

description: NiCuZn2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ni–Zn bond lengths are 2.51 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Cu–Zn bond lengths are 2.56 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ni and four equivalent Cu atoms.
DOI: 10.17188/1733621
title: Materials Data on Li2Mn3CoO8 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: 10.17188/1733622
title: Materials Data on Ba2PuInO6 by Materials Project

description: Ba2PuInO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PuO6 octahedra, and faces with four equivalent InO6 octahedra. All Ba–O bond lengths are 3.05 Å. Pu5+ is bonded to six equivalent O2- atoms to form PuO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–O bond lengths are 2.13 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent PuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.18 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pu5+, and one In3+ atom.
DOI: 10.17188/1733623
title: Materials Data on YCrGeO5 by Materials Project

description: YCrGeO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.56 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent GeO5 square pyramids and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.02 Å. Ge4+ is bonded to five O2- atoms to form distorted GeO5 square pyramids that share corners with four equivalent CrO6 octahedra and an edgeedge with one GeO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Ge–O bond distances ranging from 1.76–1.94 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+, one Cr3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Cr3+ and one Ge4+ atom. In the third O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr3+ atoms to form a mixture of distorted edge and corner-sharing OY2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1733624
title: Materials Data on Sc3V by Materials Project

description: Sc3V is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent V atoms to form distorted ScSc8V4 cuboctahedra that share corners with four equivalent VSc12 cuboctahedra, corners with fourteen equivalent ScSc8V4 cuboctahedra, edges with six equivalent VSc12 cuboctahedra, edges with twelve equivalent ScSc8V4 cuboctahedra, faces with four equivalent VSc12 cuboctahedra, and faces with sixteen equivalent ScSc8V4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.08–3.25 Å. There are two shorter (3.04 Å) and two longer (3.17 Å) Sc–V bond lengths. V is bonded to twelve equivalent Sc atoms to form VSc12 cuboctahedra that share corners with six equivalent VSc12 cuboctahedra, corners with twelve equivalent ScSc8V4 cuboctahedra, edges with eighteen equivalent ScSc8V4 cuboctahedra, faces with eight equivalent VSc12 cuboctahedra, and faces with twelve equivalent ScSc8V4 cuboctahedra.
DOI: 10.17188/1733625
title: Materials Data on Rb2InAgF6 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: 10.17188/1733626
title: Materials Data on NiGe3 by Materials Project

description: NiGe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni is bonded to twelve equivalent Ge atoms to form NiGe12 cuboctahedra that share corners with twelve equivalent NiGe12 cuboctahedra, edges with twenty-four equivalent GeNi4Ge8 cuboctahedra, faces with six equivalent NiGe12 cuboctahedra, and faces with twelve equivalent GeNi4Ge8 cuboctahedra. All Ni–Ge bond lengths are 2.85 Å. Ge is bonded to four equivalent Ni and eight equivalent Ge atoms to form GeNi4Ge8 cuboctahedra that share corners with twelve equivalent GeNi4Ge8 cuboctahedra, edges with eight equivalent NiGe12 cuboctahedra, edges with sixteen equivalent GeNi4Ge8 cuboctahedra, faces with four equivalent NiGe12 cuboctahedra, and faces with fourteen equivalent GeNi4Ge8 cuboctahedra. All Ge–Ge bond lengths are 2.85 Å.
DOI: 10.17188/1733627
title: Materials Data on GdS2 by Materials Project

description: GdS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are a spread of Gd–S bond distances ranging from 2.79–3.09 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SGd5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one S+1.50- atom. The S–S bond length is 2.16 Å.
DOI: 10.17188/1733628
title: Materials Data on MgSc5Al4 by Materials Project

description: MgSc5Al4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a distorted body-centered cubic geometry to eight equivalent Sc atoms. All Mg–Sc bond lengths are 3.05 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Al atoms. All Sc–Al bond lengths are 2.91 Å. In the second Sc site, Sc is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.93 Å) and four longer (2.96 Å) Sc–Al bond lengths. In the third Sc site, Sc is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Sc–Al bond lengths are 2.94 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight Sc atoms.
DOI: 10.17188/1733629
title: Materials Data on VTc2W by Materials Project

description: VWTc2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VWTc2 ribbons oriented in the (1, 0, 0) direction. V4+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both V–Tc bond lengths are 2.34 Å. W2+ is bonded in a linear geometry to two equivalent Tc3- atoms. Both W–Tc bond lengths are 2.32 Å. Tc3- is bonded in a linear geometry to one V4+ and one W2+ atom.
DOI: 10.17188/1733630
title: Materials Data on MgTiMnS4 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: 10.17188/1733631
title: Materials Data on Li2SnPb by Materials Project

description: Li2PbSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2PbSn ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Pb and one Sn atom. The Li–Pb bond length is 2.83 Å. The Li–Sn bond length is 2.78 Å. Pb is bonded in a linear geometry to two equivalent Li atoms. Sn is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1733632
title: Materials Data on HoCu(WO4)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