cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752779
title: Materials Data on NiH3C5NO6 by Materials Project

description: NiH3(CO2)3C2N crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four ch3nc molecules and one NiH3(CO2)3 framework. In the NiH3(CO2)3 framework, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.02 Å) and four longer (2.04 Å) Ni–O bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni2+ and one C2+ atom.
DOI: 10.17188/1752780
title: Materials Data on TiBi8W(BrO8)2 by Materials Project

description: TiWBi8(O8Br)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–25°. There are a spread of W–O bond distances ranging from 1.87–2.07 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.32 Å. There are a spread of Bi–Br bond distances ranging from 3.47–3.56 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent Br1- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.29 Å. There are a spread of Bi–Br bond distances ranging from 3.43–3.57 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.92 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one W6+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one W6+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one W6+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. Br1- is bonded in a distorted body-centered cubic geometry to eight Bi3+ atoms.
DOI: 10.17188/1752781
title: Materials Data on Li2FeNi3O8 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: 10.17188/1752782
title: Materials Data on TiZnSn(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: 10.17188/1752783
title: Materials Data on LiSc2Ga by Materials Project

description: LiSc2Ga 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 Sc atoms. All Li–Sc bond lengths are 2.93 Å. Sc is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ga atoms. All Sc–Ga bond lengths are 2.93 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1752784
title: Materials Data on La3Cu3Bi4 by Materials Project

description: La3Cu3Bi4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Cu and eight equivalent Bi atoms. All La–Cu bond lengths are 3.11 Å. There are four shorter (3.46 Å) and four longer (3.56 Å) La–Bi bond lengths. Cu is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Bi atoms. All Cu–Bi bond lengths are 2.82 Å. Bi is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Cu atoms.
DOI: 10.17188/1752785
title: Materials Data on LiCoSiO4 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: 10.17188/1752787
title: Materials Data on Li2FeSiO4 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: 10.17188/1752788
title: Materials Data on LiFe2(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: 10.17188/1752789
title: Materials Data on Zn3CrS4 by Materials Project

description: CrZn3S4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with twelve equivalent ZnS4 tetrahedra. All Cr–S bond lengths are 2.38 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra and corners with eight equivalent ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. S2- is bonded to one Cr2+ and three equivalent Zn2+ atoms to form corner-sharing SZn3Cr tetrahedra.
DOI: 10.17188/1752790
title: Materials Data on NaSrFeF6 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: 10.17188/1752791
title: Materials Data on Fe2P3(O3F)3 by Materials Project

description: Fe2P3(O3F)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO3F tetrahedra and a faceface with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There is two shorter (1.52 Å) and one longer (1.54 Å) P–O bond length. The P–F bond length is 1.56 Å. In the third P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–46°. There is two shorter (1.52 Å) and one longer (1.55 Å) P–O bond length. The P–F bond length is 1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1752792
title: Materials Data on MnSb3(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: 10.17188/1752793
title: Materials Data on Ba13Si6(Sn4As11)2 by Materials Project

description: Ba13Si6(Sn4As11)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.27–3.64 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Ba–As bond distances ranging from 3.45–3.98 Å. In the third Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with four equivalent SiAs4 tetrahedra. There are four shorter (3.53 Å) and two longer (3.89 Å) Ba–As bond lengths. Sn2+ is bonded in a distorted T-shaped geometry to three As3- atoms. There are two shorter (2.76 Å) and one longer (2.77 Å) Sn–As bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four As3- atoms to form SiAs4 tetrahedra that share a cornercorner with one BaAs6 octahedra and corners with three equivalent SiAs4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Si–As bond lengths are 2.38 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four equivalent As3- atoms. All Si–As bond lengths are 2.40 Å. There are five inequivalent As3- sites. In the first As3- site, As3- is bonded to three Ba2+, two equivalent Sn2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing AsBa3SiSn2 octahedra. The corner-sharing octahedral tilt angles are 43°. In the second As3- site, As3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sn2+ atoms. In the third As3- site, As3- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Si4+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to five Ba2+, one Sn2+, and one Si4+ atom. In the fifth As3- site, As3- is bonded to four Ba2+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing AsBa4Si2 octahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1752794
title: Materials Data on Cu3RhN by Materials Project

description: RhCu3N is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rh is bonded to twelve equivalent Cu atoms to form RhCu12 cuboctahedra that share corners with twelve equivalent RhCu12 cuboctahedra, faces with six equivalent RhCu12 cuboctahedra, and faces with eight equivalent NCu6 octahedra. All Rh–Cu bond lengths are 2.72 Å. Cu is bonded in a linear geometry to four equivalent Rh and two equivalent N atoms. Both Cu–N bond lengths are 1.92 Å. N is bonded to six equivalent Cu atoms to form NCu6 octahedra that share corners with six equivalent NCu6 octahedra and faces with eight equivalent RhCu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752797
title: Materials Data on SO4 by Materials Project

description: SO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. S is bonded in a tetrahedral geometry to four equivalent O atoms. All S–O bond lengths are 1.48 Å. O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1752799
title: Materials Data on Li3Co3OF7 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: 10.17188/1752800
title: Materials Data on Cs2SbAuF6 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: 10.17188/1752801
title: Materials Data on Al2Co2O7 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: 10.17188/1752802
title: Materials Data on VCuS4 by Materials Project

description: VCuS4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. V5+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent VS6 octahedra. There are two shorter (2.29 Å) and four longer (2.34 Å) V–S bond lengths. Cu3+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are two shorter (2.20 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one V5+ and one Cu3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent V5+ and one Cu3+ atom.
DOI: 10.17188/1752804
title: Materials Data on Cs2NaBiCl6 by Materials Project

description: Cs2NaBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Cs–Cl bond lengths are 3.91 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.80 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Bi3+ atom.
DOI: 10.17188/1752805
title: Materials Data on Y2B6Ru by Materials Project

description: Y2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Y–B bond distances ranging from 2.73–2.81 Å. In the second Y3+ site, Y3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing YB12 cuboctahedra. There are a spread of Y–B bond distances ranging from 2.61–2.64 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Y3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Y3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Y3+ and three B2- atoms. The B–B bond length is 2.16 Å.
DOI: 10.17188/1752806
title: Materials Data on SnCl3O4 by Materials Project

description: SnO4Cl3 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnO4Cl3 clusters. Sn is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–Cl bond distances ranging from 2.34–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Sn and one O atom. The O–O bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one Sn atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.22 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.
DOI: 10.17188/1752807
title: Materials Data on Ba2In2O5 by Materials Project

description: Ba2In2O5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.23 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of In–O bond distances ranging from 2.09–2.39 Å. In the second In3+ site, In3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.25 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Ba2+ and two In3+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa4In2 octahedra that share corners with two equivalent OBa4In2 octahedra, corners with four equivalent OBa2In2 trigonal pyramids, edges with two equivalent OBa4In2 octahedra, and faces with four equivalent OBa4In2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to two equivalent Ba2+ and two equivalent In3+ atoms to form distorted OBa2In2 trigonal pyramids that share corners with eight OBa4In2 octahedra and corners with two equivalent OBa2In2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–71°.
DOI: 10.17188/1752808
title: Materials Data on AlVRe2 by Materials Project

description: VRe2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two VRe2Al ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to two equivalent Re atoms. Both V–Re bond lengths are 2.14 Å. Re is bonded in a linear geometry to one V and one Al atom. The Re–Al bond length is 2.49 Å. Al is bonded in a linear geometry to two equivalent Re atoms.
DOI: 10.17188/1752809
title: Materials Data on Mn3O5F 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: 10.17188/1752810
title: Materials Data on SbSBr by Materials Project

description: SbSBr crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of two SbSBr ribbons oriented in the (1, 0, 0) direction. Sb3+ is bonded to three equivalent S2- and two equivalent Br1- atoms to form edge-sharing SbS3Br2 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–2.73 Å. There are one shorter (2.90 Å) and one longer (2.97 Å) Sb–Br bond lengths. S2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Sb3+ atoms.