cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674518
title: Materials Data on Cs3LaBr6 by Materials Project

description: Cs3LaBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.64–4.03 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.79–4.18 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.66–4.06 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.94–2.98 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–2.97 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a 1-coordinate geometry to three Cs1+ and one La3+ atom. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to four Cs1+ and one La3+ atom.
DOI: 10.17188/1674519
title: Materials Data on Ta4MoSe10 by Materials Project

description: Ta4MoSe10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoSe10 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.63 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are four shorter (2.59 Å) and two longer (2.64 Å) Ta–Se bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.63 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. Mo2+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are two shorter (2.58 Å) and four longer (2.59 Å) Mo–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.
DOI: 10.17188/1674520
title: Materials Data on Te2Mo3W(Se2S)2 by Materials Project

description: MoTe2WSe2MoSe2MoS2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one MoS2 sheet oriented in the (0, 0, 1) direction; one MoSe2 sheet oriented in the (0, 0, 1) direction; one MoTe2 sheet oriented in the (0, 0, 1) direction; and one WSe2 sheet oriented in the (0, 0, 1) direction. In the MoS2 sheet, Mo+4.67+ is bonded to six equivalent S2- atoms to form distorted edge-sharing MoS6 pentagonal pyramids. All Mo–S bond lengths are 2.46 Å. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoSe2 sheet, Mo+4.67+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the MoTe2 sheet, Mo+4.67+ is bonded to six Te2- atoms to form distorted edge-sharing MoTe6 pentagonal pyramids. All Mo–Te bond lengths are 2.71 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Mo+4.67+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent Mo+4.67+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1674521
title: Materials Data on Pm3Zr by Materials Project

description: Pm3Zr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to eight equivalent Pm and four equivalent Zr atoms to form distorted PmPm8Zr4 cuboctahedra that share corners with four equivalent ZrPm12 cuboctahedra, corners with fourteen equivalent PmPm8Zr4 cuboctahedra, edges with six equivalent ZrPm12 cuboctahedra, edges with twelve equivalent PmPm8Zr4 cuboctahedra, faces with four equivalent ZrPm12 cuboctahedra, and faces with sixteen equivalent PmPm8Zr4 cuboctahedra. There are a spread of Pm–Pm bond distances ranging from 3.44–3.66 Å. There are two shorter (3.49 Å) and two longer (3.55 Å) Pm–Zr bond lengths. Zr is bonded to twelve equivalent Pm atoms to form ZrPm12 cuboctahedra that share corners with six equivalent ZrPm12 cuboctahedra, corners with twelve equivalent PmPm8Zr4 cuboctahedra, edges with eighteen equivalent PmPm8Zr4 cuboctahedra, faces with eight equivalent ZrPm12 cuboctahedra, and faces with twelve equivalent PmPm8Zr4 cuboctahedra.
DOI: 10.17188/1674522
title: Materials Data on Co(O2F)2 by Materials Project

description: CoF2O4 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four CoF2O4 clusters. Co is bonded in an octahedral geometry to four O and two F atoms. There are a spread of Co–O bond distances ranging from 1.75–1.79 Å. Both Co–F bond lengths are 1.84 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom. In the fourth O site, O is bonded in a single-bond geometry to one Co atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Co atom. In the second F site, F is bonded in a single-bond geometry to one Co atom.
DOI: 10.17188/1674523
title: Materials Data on Mg2Fe7O12 by Materials Project

description: Mg2Fe7O12 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. There are five inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is two shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe+2.86+ site, Fe+2.86+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent MgO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four FeO6 octahedra. There are four shorter (2.13 Å) and two longer (2.14 Å) Fe–O bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.86+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.86+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Fe+2.86+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.86+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg2+ and two Fe+2.86+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Fe+2.86+ atoms.
DOI: 10.17188/1674524
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.99 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.21 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.98 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.96 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.00 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.41 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.40 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1674525
title: Materials Data on Sr4Bi11 by Materials Project

description: Sr4Bi11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.35–3.80 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.46–3.87 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to three Sr and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.53 Å. In the second Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Sr and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.48 Å. In the third Bi site, Bi is bonded in a 3-coordinate geometry to three Sr and one Bi atom. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to two Sr and two Bi atoms. In the fifth Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and one Bi atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four Sr and two equivalent Bi atoms.
DOI: 10.17188/1674526
title: Materials Data on CaCo4(CuO4)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: 10.17188/1674528
title: Materials Data on NbS2 by Materials Project

description: NbS2 is trigonal omega-like structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six S2- atoms to form edge-sharing NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.40–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1674529
title: Materials Data on Rb2LiDyCl6 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: 10.17188/1674530
title: Materials Data on BaCrO4 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: 10.17188/1674531
title: Materials Data on Ge2Sb2Te5 by Materials Project

description: Ge2Sb2Te5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two SbTe6 octahedra, corners with three GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ge–Te bond distances ranging from 2.85–3.20 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with two SbTe6 octahedra, corners with three GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Ge–Te bond distances ranging from 2.82–3.19 Å. There are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Sb–Te bond distances ranging from 2.98–3.20 Å. In the second Sb1+ site, Sb1+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with two GeTe6 octahedra, corners with three SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Sb–Te bond distances ranging from 2.95–3.19 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to two Ge4+ and three Sb1+ atoms to form TeGe2Sb3 square pyramids that share corners with six TeGe2Sb3 square pyramids and edges with seven TeGe3Sb2 square pyramids. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to two Ge4+ and two Sb1+ atoms. In the third Te2- site, Te2- is bonded to three Ge4+ and two Sb1+ atoms to form TeGe3Sb2 square pyramids that share corners with six TeGe3Sb2 square pyramids and edges with seven TeGe2Sb3 square pyramids. In the fourth Te2- site, Te2- is bonded to three Ge4+ and two Sb1+ atoms to form a mixture of corner and edge-sharing TeGe3Sb2 square pyramids. In the fifth Te2- site, Te2- is bonded to two Ge4+ and three Sb1+ atoms to form a mixture of corner and edge-sharing TeGe2Sb3 square pyramids.
DOI: 10.17188/1674532
title: Materials Data on Ta by Materials Project

description: Ta crystallizes in the tetragonal P4/mbm space group. The structure is one-dimensional and consists of four Ta ribbons oriented in the (0, 0, 1) direction. Ta is bonded in a linear geometry to two equivalent Ta atoms. Both Ta–Ta bond lengths are 2.40 Å.
DOI: 10.17188/1674533
title: Materials Data on CaU2(PO2)2 by Materials Project

description: CaU2(PO2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ca–O bond lengths are 2.12 Å. U6+ is bonded in a linear geometry to four equivalent P3- and two O2- atoms. All U–P bond lengths are 2.84 Å. There is one shorter (1.83 Å) and one longer (1.90 Å) U–O bond length. P3- is bonded in a rectangular see-saw-like geometry to four equivalent U6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ca2+ and one U6+ atom.
DOI: 10.17188/1674534
title: Materials Data on Ce2Mg by Materials Project

description: MgCe2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Ce atoms to form a mixture of edge and face-sharing MgCe10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Ce bond distances ranging from 3.34–3.46 Å. Ce is bonded in a 11-coordinate geometry to five equivalent Mg and six equivalent Ce atoms. There are a spread of Ce–Ce bond distances ranging from 3.05–3.15 Å.
DOI: 10.17188/1674535
title: Materials Data on Li2Mn2V3O12 by Materials Project

description: Li2V3Mn2O12 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There is two shorter (1.72 Å) and two longer (1.77 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of V–O bond distances ranging from 1.71–1.78 Å. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one Mn+3.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one Mn+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one V5+ and one Mn+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn+3.50+ atom.
DOI: 10.17188/1674536
title: Materials Data on Y2CoCu by Materials Project

description: Y2CoCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2CoCu ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Co and one Cu atom. The Y–Co bond length is 2.25 Å. The Y–Cu bond length is 2.80 Å. Co is bonded in a linear geometry to two equivalent Y atoms. Cu is bonded in a linear geometry to two equivalent Y atoms.