cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1686678
title: Materials Data on NbFe(PbO3)2 by Materials Project

description: NbFe(PbO3)2 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Nb–O bond distances ranging from 2.00–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with twelve equivalent PbO12 cuboctahedra, faces with six equivalent PbO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent FeO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.84–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Nb5+, one Fe3+, and four equivalent Pb2+ atoms.
DOI: 10.17188/1686679
title: Materials Data on Ho(Co2B)6 by Materials Project

description: Ho(Co2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ho3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ho–B bond lengths are 3.03 Å. There are two inequivalent Co+1.25+ sites. In the first Co+1.25+ site, Co+1.25+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are one shorter (2.10 Å) and two longer (2.11 Å) Co–B bond lengths. In the second Co+1.25+ site, Co+1.25+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 trigonal pyramids. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ho3+ and seven Co+1.25+ atoms.
DOI: 10.17188/1686680
title: Materials Data on Ag3F by Materials Project

description: (Ag)6F2 crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two hydrofluoric acid molecules and six silver molecules.
DOI: 10.17188/1686683
title: Materials Data on V2P4H3O16 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: 10.17188/1686684
title: Materials Data on Pb(C4N3)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: 10.17188/1686685
title: Materials Data on Rb2CeAgCl6 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: 10.17188/1686687
title: Materials Data on Hf2Mn by Materials Project

description: Hf2Mn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Hf and six equivalent Mn atoms. All Hf–Hf bond lengths are 3.08 Å. All Hf–Mn bond lengths are 2.61 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to ten Hf and four equivalent Mn atoms. There are four shorter (3.17 Å) and four longer (3.21 Å) Hf–Hf bond lengths. There are two shorter (2.81 Å) and two longer (3.07 Å) Hf–Mn bond lengths. Mn is bonded in a 12-coordinate geometry to nine Hf and three equivalent Mn atoms. All Mn–Mn bond lengths are 2.89 Å.
DOI: 10.17188/1686689
title: Materials Data on SmFeAsO 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: 10.17188/1686690
title: Materials Data on Li3Mn4(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: 10.17188/1686691
title: Materials Data on Ho2FeSi4 by Materials Project

description: Ho2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Ho–Si bond distances ranging from 2.90–3.01 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Ho–Si bond distances ranging from 2.97–3.17 Å. Fe2+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are a spread of Fe–Si bond distances ranging from 2.20–2.26 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ho3+, one Fe2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.54 Å. In the second Si2- site, Si2- is bonded in a 8-coordinate geometry to six Ho3+ and two equivalent Si2- atoms. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to four Ho3+ and two equivalent Fe2+ atoms. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to four Ho3+ and two equivalent Fe2+ atoms.
DOI: 10.17188/1686692
title: Materials Data on K2AgMoCl6 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: 10.17188/1686693
title: Materials Data on SrEu2BeO5 by Materials Project

description: SrBeEu2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.89 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.63–1.70 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.63 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.50–2.85 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Eu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Be2+, and three Eu3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Be2+, and four Eu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Eu3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Be2+, and three Eu3+ atoms.
DOI: 10.17188/1686694
title: Materials Data on La3Co2CuO9 by Materials Project

description: La3Co2CuO9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.77 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.43 Å) and six longer (2.74 Å) La–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There is three shorter (1.95 Å) and three longer (2.00 Å) Co–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 21°. All Cu–O bond lengths are 2.00 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Co+3.50+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Co+3.50+ atoms.
DOI: 10.17188/1686695
title: Materials Data on CaIn2Ni by Materials Project

description: CaNiIn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to three equivalent Ni and ten equivalent In atoms. There are one shorter (2.94 Å) and two longer (3.15 Å) Ca–Ni bond lengths. There are a spread of Ca–In bond distances ranging from 3.31–3.46 Å. Ni is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent In atoms. There are two shorter (2.71 Å) and four longer (2.76 Å) Ni–In bond lengths. In is bonded in a 12-coordinate geometry to five equivalent Ca, three equivalent Ni, and four equivalent In atoms. There are a spread of In–In bond distances ranging from 3.03–3.19 Å.
DOI: 10.17188/1686697
title: Materials Data on Ba2GdPaO6 by Materials Project

description: Ba2PaGdO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent PaO6 octahedra, and faces with four equivalent GdO6 octahedra. All Ba–O bond lengths are 3.16 Å. Pa5+ is bonded to six equivalent O2- atoms to form PaO6 octahedra that share corners with six equivalent GdO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pa–O bond lengths are 2.18 Å. Gd3+ is bonded to six equivalent O2- atoms to form GdO6 octahedra that share corners with six equivalent PaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Gd–O bond lengths are 2.28 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Pa5+, and one Gd3+ atom.
DOI: 10.17188/1686700
title: Materials Data on Tb2BiO2 by Materials Project

description: Tb2BiO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Bi and four equivalent O atoms. All Tb–Bi bond lengths are 3.59 Å. All Tb–O bond lengths are 2.25 Å. Bi is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. O is bonded to four equivalent Tb atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.
DOI: 10.17188/1686701
title: Materials Data on LiMnPO4 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: 10.17188/1686702
title: Materials Data on LiVP2O7 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: 10.17188/1686703
title: Materials Data on KV4O10 by Materials Project

description: KV4O10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded to seven O2- atoms to form distorted face-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–2.87 Å. There are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.46 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.44 Å. In the third V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.00 Å. In the fourth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.75+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one V+4.75+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.75+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V+4.75+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms.
DOI: 10.17188/1686705
title: Materials Data on Sr4Ir by Materials Project

description: Sr4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Sr4Ir clusters. Sr is bonded in a single-bond geometry to one Ir atom. The Sr–Ir bond length is 2.77 Å. Ir is bonded in a tetrahedral geometry to four equivalent Sr atoms.
DOI: 10.17188/1686706
title: Materials Data on CdRe2C4(N2O3)4 by Materials Project

description: Re2CdC4(N2O3)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Re2CdC4(N2O3)4 ribbon oriented in the (0, 0, 1) direction. Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Re–O bond distances ranging from 1.72–1.86 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent ReO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.16–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N1- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.39 Å) C–N bond length. The C–O bond length is 1.30 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a water-like geometry to one C4+ and one O2- atom. The N–O bond length is 1.38 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. In the third N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the fourth N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Re7+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one N1- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom.
DOI: 10.17188/1686707
title: Materials Data on Sm2Se3O20 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: 10.17188/1686708
title: Materials Data on Fe4O5F3 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: 10.17188/1686710
title: Materials Data on Si3N4 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: 10.17188/1686711
title: Materials Data on CsZn3(PO4)3 by Materials Project

description: CsZn3(PO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.49 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.02 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.04 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to one P atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zn, and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zn, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zn, and one P atom.
DOI: 10.17188/1686712
title: Materials Data on NbFeF6 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: 10.17188/1686713
title: Materials Data on Li2Ti2Mn3O10 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: 10.17188/1686714
title: Materials Data on VCuSe2O7 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: 10.17188/1686715
title: Materials Data on NbBRh3 by Materials Project

description: NbRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb is bonded to twelve equivalent Rh atoms to form NbRh12 cuboctahedra that share corners with twelve equivalent NbRh12 cuboctahedra, faces with six equivalent NbRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Nb–Rh bond lengths are 2.91 Å. Rh is bonded to four equivalent Nb and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing RhNb4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.06 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent NbRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1686716
title: Materials Data on Na3AsF6 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: 10.17188/1686717
title: Materials Data on TiNiH by Materials Project

description: TiNiH crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TiNiH sheets oriented in the (0, 1, 0) direction. Ti is bonded in a 4-coordinate geometry to three equivalent H atoms. There are two shorter (2.00 Å) and one longer (2.13 Å) Ti–H bond lengths. Ni is bonded in a distorted linear geometry to two equivalent H atoms. Both Ni–H bond lengths are 1.67 Å. H is bonded to three equivalent Ti and two equivalent Ni atoms to form a mixture of corner and edge-sharing HTi3Ni2 trigonal bipyramids.