cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705696
title: Materials Data on Ba2NaSr2(SbO4)3 by Materials Project

description: NaBa2Sr2(SbO4)3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (2.25 Å) and four longer (2.28 Å) Na–O bond lengths. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent NaO6 octahedra, and faces with six SbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.73–3.15 Å. Sr2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.09 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four SbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Sb–O bond distances ranging from 1.91–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are two shorter (1.91 Å) and four longer (2.10 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Sr2+, and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two equivalent Ba2+, two equivalent Sr2+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Sb5+ atoms.
DOI: 10.17188/1705697
title: Materials Data on NaCoPO4 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: 10.17188/1705698
title: Materials Data on K2NaAuBr6 by Materials Project

description: K2NaAuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Br1- atoms to form KBr12 cuboctahedra that share corners with twelve equivalent KBr12 cuboctahedra, faces with six equivalent KBr12 cuboctahedra, faces with four equivalent NaBr6 octahedra, and faces with four equivalent AuBr6 octahedra. All K–Br bond lengths are 3.91 Å. Na1+ is bonded to six equivalent Br1- atoms to form NaBr6 octahedra that share corners with six equivalent AuBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Br bond lengths are 2.87 Å. Au3+ is bonded to six equivalent Br1- atoms to form AuBr6 octahedra that share corners with six equivalent NaBr6 octahedra and faces with eight equivalent KBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Br bond lengths are 2.66 Å. Br1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Na1+, and one Au3+ atom.
DOI: 10.17188/1705700
title: Materials Data on Ba7V6CoCl4O21 by Materials Project

description: Ba7V6CoO21Cl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.10 Å. There are one shorter (3.41 Å) and two longer (3.56 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. The Ba–Cl bond length is 3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.00 Å. Both Ba–Cl bond lengths are 3.49 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 a cornercorner with one CoCl2O4 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with four equivalent VO4 tetrahedra. All Co–O bond lengths are 2.13 Å. Both Co–Cl bond lengths are 2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Co2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co2+ atom.
DOI: 10.17188/1705701
title: Materials Data on TaCr3(AgS4)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: 10.17188/1705702
title: Materials Data on Mn2OF3 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: 10.17188/1705703
title: Materials Data on Ta2VRh by Materials Project

description: Ta2VRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2VRh ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one V and one Rh atom. The Ta–V bond length is 2.16 Å. The Ta–Rh bond length is 2.30 Å. V is bonded in a linear geometry to two equivalent Ta atoms. Rh is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1705704
title: Materials Data on ZrGeRh2 by Materials Project

description: ZrRh2Ge crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrRh2Ge ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Rh atoms. Both Zr–Rh bond lengths are 2.21 Å. Rh is bonded in a linear geometry to one Zr and one Ge atom. The Rh–Ge bond length is 2.37 Å. Ge is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1705705
title: Materials Data on SbN2F5 by Materials Project

description: N2SbF5 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and four SbF5 clusters. In each SbF5 cluster, Sb3+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.90 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1705706
title: Materials Data on Li2TiV2O6 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: 10.17188/1705707
title: Materials Data on Rb2CuSbI6 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: 10.17188/1705708
title: Materials Data on LiPmIn2 by Materials Project

description: LiPmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.20 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pm–In bond lengths are 3.20 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pm atoms.
DOI: 10.17188/1705709
title: Materials Data on CeU3Al8 by Materials Project

description: U3CeAl8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to four U and twelve Al atoms. There are one shorter (3.24 Å) and three longer (3.36 Å) U–U bond lengths. There are six shorter (3.20 Å) and six longer (3.24 Å) U–Al bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to three equivalent U, one Ce, and twelve Al atoms. The U–Ce bond length is 3.47 Å. There are a spread of U–Al bond distances ranging from 3.14–3.26 Å. In the third U site, U is bonded in a 9-coordinate geometry to one U, three equivalent Ce, and twelve Al atoms. All U–Ce bond lengths are 3.40 Å. There are a spread of U–Al bond distances ranging from 3.19–3.33 Å. Ce is bonded in a 12-coordinate geometry to four U and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.22–3.25 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four U, two equivalent Ce, and six Al atoms to form a mixture of corner, edge, and face-sharing AlCe2U4Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.78 Å. In the second Al site, Al is bonded to five U, one Ce, and six Al atoms to form a mixture of corner, edge, and face-sharing AlCeU5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.74–2.76 Å. In the third Al site, Al is bonded to three equivalent U, three equivalent Ce, and six Al atoms to form AlCe3U3Al6 cuboctahedra that share corners with eighteen AlCe2U4Al6 cuboctahedra, edges with six equivalent AlCe3U3Al6 cuboctahedra, and faces with eighteen AlCe2U4Al6 cuboctahedra. In the fourth Al site, Al is bonded to six U and six Al atoms to form AlU6Al6 cuboctahedra that share corners with eighteen AlCe2U4Al6 cuboctahedra, edges with six equivalent AlU6Al6 cuboctahedra, and faces with eighteen AlCe2U4Al6 cuboctahedra.
DOI: 10.17188/1705710
title: Materials Data on Sr2Al7Ge by Materials Project

description: Sr2Al7Ge crystallizes in the tetragonal P4mm 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 twelve Al and four equivalent Ge atoms. There are a spread of Sr–Al bond distances ranging from 3.42–3.57 Å. All Sr–Ge bond lengths are 3.42 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Sr–Al bond distances ranging from 3.42–3.57 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four Sr, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.66 Å. Both Al–Ge bond lengths are 2.68 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four Sr and four Al atoms. All Al–Al bond lengths are 2.67 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. The Al–Al bond length is 2.63 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Sr, four equivalent Al, and one Ge atom. The Al–Ge bond length is 2.61 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sr and five Al atoms.
DOI: 10.17188/1705711
title: Materials Data on LuMg2W3S8 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: 10.17188/1705712
title: Materials Data on NaAl3Fe6(SO19)2 by Materials Project

description: NaO4Fe3AlO8(FeO2)3(AlO2)2(SO4)2(O2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two aluminum;dihydrate molecules, four hydrogen peroxide molecules, three iron dihydroxide molecules, two sulfuric acid molecules, one Fe3AlO8 cluster, and one NaO4 cluster. In the Fe3AlO8 cluster, there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.56 Å) and one longer (1.57 Å) Fe–O bond length. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Fe–O bond distances ranging from 1.47–2.00 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Fe–O bond distances ranging from 1.53–2.43 Å. Al is bonded in a 2-coordinate geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.48–2.02 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Fe atom. In the second O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to one Al atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Fe and one Al atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Fe atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to one Fe atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Fe atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Al atom. In the NaO4 cluster, Na is bonded in a linear geometry to two O atoms. There is one shorter (1.88 Å) and one longer (1.91 Å) Na–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.16 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.16 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom.
DOI: 10.17188/1705713
title: Materials Data on Tb7NiI12 by Materials Project

description: Tb7NiI12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to one Ni and five I atoms to form a mixture of distorted corner and edge-sharing TbNiI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Tb–Ni bond length is 2.66 Å. There are a spread of Tb–I bond distances ranging from 3.13–3.38 Å. In the second Tb site, Tb is bonded to six equivalent I atoms to form edge-sharing TbI6 octahedra. All Tb–I bond lengths are 3.09 Å. Ni is bonded in an octahedral geometry to six equivalent Tb atoms. There are two inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to three equivalent Tb atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1705714
title: Materials Data on Mn2PClO4 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: 10.17188/1705715
title: Materials Data on Co(PO2)2 by Materials Project

description: Co(PO2)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Co(PO2)2 sheet oriented in the (0, 1, 0) direction. Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.01–2.28 Å. There are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one P2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P2+ atom.
DOI: 10.17188/1705716
title: Materials Data on ZnFeO2F5 by Materials Project

description: FeZnO2F5 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent ZnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There is four shorter (1.96 Å) and two longer (2.02 Å) Fe–F bond length. Zn is bonded to two equivalent O and four equivalent F atoms to form ZnO2F4 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedral tilt angles are 41°. Both Zn–O bond lengths are 2.43 Å. All Zn–F bond lengths are 1.98 Å. O is bonded in a bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.23 Å. There are two inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Fe atoms. In the second F site, F is bonded in a bent 150 degrees geometry to one Fe and one Zn atom.
DOI: 10.17188/1705718
title: Materials Data on V6O7F5 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: 10.17188/1705719
title: Materials Data on V3FeSn2(PO4)6 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: 10.17188/1705720
title: Materials Data on CaMoF6 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: 10.17188/1705721
title: Materials Data on Li13(FeO6)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: 10.17188/1705723
title: Materials Data on YbDyCd2 by Materials Project

description: YbDyCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.26 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Dy–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Dy atoms.
DOI: 10.17188/1705724
title: Materials Data on Li2MnCo3O8 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: 10.17188/1705725
title: Materials Data on U2SbSe2 by Materials Project

description: U2SbSe2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one U2SbSe2 sheet oriented in the (0, 0, 1) direction. U+3.50+ is bonded in a 2-coordinate geometry to one Sb3- and one Se2- atom. The U–Sb bond length is 3.24 Å. The U–Se bond length is 2.81 Å. Sb3- is bonded to two equivalent U+3.50+ and four equivalent Sb3- atoms to form a mixture of edge and corner-sharing SbU2Sb4 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Sb bond lengths are 2.85 Å. Se2- is bonded in a distorted single-bond geometry to one U+3.50+ atom.
DOI: 10.17188/1705726
title: Materials Data on Ca3Fe2(GeO4)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