cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721821
title: Materials Data on Hg2TeSe by Materials Project

description: Hg2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Hg2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing HgTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–Te bond lengths are 3.05 Å. All Hg–Se bond lengths are 2.93 Å. Te2- is bonded to six equivalent Hg2+ atoms to form TeHg6 octahedra that share corners with six equivalent SeHg6 octahedra, edges with six equivalent TeHg6 octahedra, and edges with six equivalent SeHg6 octahedra. The corner-sharing octahedral tilt angles are 3°. Se2- is bonded to six equivalent Hg2+ atoms to form SeHg6 octahedra that share corners with six equivalent TeHg6 octahedra, edges with six equivalent TeHg6 octahedra, and edges with six equivalent SeHg6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1721822
title: Materials Data on Li3Mn(BO2)5 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: 10.17188/1721823
title: Materials Data on Fe2OF3 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: 10.17188/1721824
title: Materials Data on Te3(Rh2N)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: 10.17188/1721825
title: Materials Data on Sm(Ge3Pt)4 by Materials Project

description: Sm(PtGe3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Ge atoms to form SmGe12 cuboctahedra that share faces with eight equivalent PtGe6 octahedra. All Sm–Ge bond lengths are 3.35 Å. Pt is bonded to six equivalent Ge atoms to form PtGe6 octahedra that share corners with six equivalent PtGe6 octahedra and faces with two equivalent SmGe12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Pt–Ge bond lengths are 2.51 Å. Ge is bonded in a 2-coordinate geometry to one Sm, two equivalent Pt, and two equivalent Ge atoms. There are one shorter (2.56 Å) and one longer (2.64 Å) Ge–Ge bond lengths.
DOI: 10.17188/1721826
title: Materials Data on Ca(SnO2)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: 10.17188/1721827
title: Materials Data on MgSi4WO10 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: 10.17188/1721828
title: Materials Data on TiMnGe by Materials Project

description: TiMnGe crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.64–2.90 Å. In the second Ti site, Ti is bonded to six Ge atoms to form distorted face-sharing TiGe6 square pyramids. There are a spread of Ti–Ge bond distances ranging from 2.63–3.08 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.63–2.67 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.42–2.50 Å. In the second Mn site, Mn is bonded in a 4-coordinate geometry to four Ge atoms. There are two shorter (2.46 Å) and two longer (2.51 Å) Mn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Mn atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Ti and six Mn atoms.
DOI: 10.17188/1721829
title: Materials Data on Er2CdPd2 by Materials Project

description: Er2Pd2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to six equivalent Pd and four equivalent Cd atoms. There are two shorter (2.84 Å) and four longer (2.99 Å) Er–Pd bond lengths. All Er–Cd bond lengths are 3.39 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Er, one Pd, and two equivalent Cd atoms. The Pd–Pd bond length is 2.76 Å. Both Pd–Cd bond lengths are 3.02 Å. Cd is bonded to eight equivalent Er and four equivalent Pd atoms to form a mixture of distorted face and corner-sharing CdEr8Pd4 cuboctahedra.
DOI: 10.17188/1721830
title: Materials Data on Ho2Ga3Cu by Materials Project

description: Ho2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.88 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.21 Å. There are six shorter (2.96 Å) and three longer (3.37 Å) Ho–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.56 Å) and one longer (2.96 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1721831
title: Materials Data on Rb2UCr(IO6)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: 10.17188/1721832
title: Materials Data on Gd2Mn(GeO3)4 by Materials Project

description: Gd2Mn(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.25 Å) and two longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.42 Å) Gd–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.52 Å) Mn–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GdO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Ge–O bond distances ranging from 1.74–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Gd3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Gd3+, one Mn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Gd3+ and one Ge4+ atom.
DOI: 10.17188/1721833
title: Materials Data on Sr10Mn5Zn9(AsO)10 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: 10.17188/1721834
title: Materials Data on ThBi3 by Materials Project

description: ThBi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to twelve equivalent Bi atoms to form ThBi12 cuboctahedra that share corners with twelve equivalent ThBi12 cuboctahedra, edges with twenty-four equivalent BiTh4Bi8 cuboctahedra, faces with six equivalent ThBi12 cuboctahedra, and faces with twelve equivalent BiTh4Bi8 cuboctahedra. All Th–Bi bond lengths are 3.51 Å. Bi is bonded to four equivalent Th and eight equivalent Bi atoms to form distorted BiTh4Bi8 cuboctahedra that share corners with twelve equivalent BiTh4Bi8 cuboctahedra, edges with eight equivalent ThBi12 cuboctahedra, edges with sixteen equivalent BiTh4Bi8 cuboctahedra, faces with four equivalent ThBi12 cuboctahedra, and faces with fourteen equivalent BiTh4Bi8 cuboctahedra. All Bi–Bi bond lengths are 3.51 Å.
DOI: 10.17188/1721836
title: Materials Data on Li24Ti7Cr5O36 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: 10.17188/1721837
title: Materials Data on MnCdCu4(SnSe4)2 by Materials Project

description: MnCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Mn–Se bond lengths are 2.55 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent MnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.46 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one MnSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.41–2.45 Å. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.68 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Mn2+, two Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Mn2+, two equivalent Cu1+, and one Sn4+ atom to form corner-sharing SeMnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn4+ atom to form corner-sharing SeCdCu2Sn tetrahedra.
DOI: 10.17188/1721838
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.98 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the second Mg site, Mg is bonded to two Mg and four Si atoms to form distorted corner-sharing MgMg2Si4 tetrahedra. There are one shorter (3.08 Å) and one longer (3.23 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–2.83 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.89–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two Mg and eleven Si atoms. There are one shorter (2.95 Å) and one longer (2.96 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.15 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to three Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.87 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. Both Si–Si bond lengths are 2.62 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.57 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to six Mg and two Si atoms.
DOI: 10.17188/1721839
title: Materials Data on CaTbPd2 by Materials Project

description: CaTbPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 3.05 Å. Tb is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Tb–Pd bond lengths are 3.05 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Tb atoms.
DOI: 10.17188/1721840
title: Materials Data on Dy2Te3 by Materials Project

description: Dy2Te3 crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one tellurium molecule and two DyTe clusters. In each DyTe cluster, Dy3+ is bonded in a single-bond geometry to one Te2- atom. The Dy–Te bond length is 2.63 Å. Te2- is bonded in a single-bond geometry to one Dy3+ atom.
DOI: 10.17188/1721841
title: Materials Data on LiVO2 by Materials Project

description: LiVO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.13 Å) and four longer (2.17 Å) Li–O bond lengths. V3+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.04 Å) and four longer (2.06 Å) V–O bond lengths. O2- is bonded to three equivalent Li1+ and three equivalent V3+ atoms to form a mixture of edge and corner-sharing OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721843
title: Materials Data on YHfPd2 by Materials Project

description: YHfPd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YHfPd2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Pd atoms. Both Y–Pd bond lengths are 2.59 Å. Hf is bonded in a linear geometry to two equivalent Pd atoms. Both Hf–Pd bond lengths are 2.48 Å. Pd is bonded in a linear geometry to one Y and one Hf atom.
DOI: 10.17188/1721844
title: Materials Data on Tb3Lu by Materials Project

description: LuTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Tb atoms to form LuTb12 cuboctahedra that share corners with twelve equivalent LuTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Lu4 cuboctahedra, faces with six equivalent LuTb12 cuboctahedra, and faces with twelve equivalent TbTb8Lu4 cuboctahedra. All Lu–Tb bond lengths are 3.53 Å. Tb is bonded to four equivalent Lu and eight equivalent Tb atoms to form TbTb8Lu4 cuboctahedra that share corners with twelve equivalent TbTb8Lu4 cuboctahedra, edges with eight equivalent LuTb12 cuboctahedra, edges with sixteen equivalent TbTb8Lu4 cuboctahedra, faces with four equivalent LuTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Lu4 cuboctahedra. All Tb–Tb bond lengths are 3.53 Å.
DOI: 10.17188/1721845
title: Materials Data on Fe4OF6 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: 10.17188/1721846
title: Materials Data on KV4O10 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: 10.17188/1721847
title: Materials Data on LiV2(PO4)3 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: 10.17188/1721848
title: Materials Data on Li2MnCoO4 by Materials Project

description: Li2MnCoO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There is two shorter (1.94 Å) and four longer (1.97 Å) Mn–O bond length. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.08 Å) and two longer (2.15 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three equivalent Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°.
DOI: 10.17188/1721849
title: Materials Data on KSm(WO4)2 by Materials Project

description: KSm(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.92–3.17 Å. Sm3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.81 Å. W6+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.83–2.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two equivalent Sm3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one W6+ atom.
DOI: 10.17188/1721850
title: Materials Data on CaYbTl2 by Materials Project

description: CaYbTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Ca–Tl bond lengths are 3.37 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Yb–Tl bond lengths are 3.37 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms.