cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674586
title: Materials Data on Bi3P3O14 by Materials Project

description: Bi3P3O14 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Bi+4.33+ sites. In the first Bi+4.33+ site, Bi+4.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. In the second Bi+4.33+ site, Bi+4.33+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.82 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+4.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Bi+4.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+4.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Bi+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+4.33+ atom.
DOI: 10.17188/1674587
title: Materials Data on Li12V3CoP4(CO7)4 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: 10.17188/1674589
title: Materials Data on LiZnGe by Materials Project

description: LiZnGe crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 12-coordinate geometry to six Zn and six Ge atoms. There are three shorter (2.75 Å) and three longer (2.85 Å) Li–Zn bond lengths. There are three shorter (2.95 Å) and three longer (3.09 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a 12-coordinate geometry to six Zn and six Ge atoms. There are three shorter (2.75 Å) and three longer (3.04 Å) Li–Zn bond lengths. There are three shorter (2.93 Å) and three longer (3.09 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 6-coordinate geometry to six Ge atoms. All Li–Ge bond lengths are 2.79 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Li and four Ge atoms. There are three shorter (2.56 Å) and one longer (2.79 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Li and four Ge atoms. There are three shorter (2.56 Å) and one longer (2.76 Å) Zn–Ge bond lengths. In the third Zn site, Zn is bonded in a 9-coordinate geometry to six Li and three equivalent Ge atoms. All Zn–Ge bond lengths are 2.48 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to six Li and five Zn atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Ge atom.
DOI: 10.17188/1674590
title: Materials Data on Cs2WSO4 by Materials Project

description: Cs2WO4S crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six hydrogen sulfide molecules and three Cs2WO4 sheets oriented in the (0, 0, 1) direction. In each Cs2WO4 sheet, there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.51 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.09 Å) and three longer (3.74 Å) Cs–O bond lengths. W2+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All W–O bond lengths are 1.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one W2+ atom. In the second O2- site, O2- is bonded to four Cs1+ atoms to form corner-sharing OCs4 trigonal pyramids.
DOI: 10.17188/1674591
title: Materials Data on Zn6Sb5 by Materials Project

description: Zn6Sb5 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zn2+ is bonded to four Sb+2.40- atoms to form a mixture of distorted corner and edge-sharing ZnSb4 tetrahedra. There are a spread of Zn–Sb bond distances ranging from 2.69–2.80 Å. There are two inequivalent Sb+2.40- sites. In the first Sb+2.40- site, Sb+2.40- is bonded in a 3-coordinate geometry to three equivalent Zn2+ atoms. In the second Sb+2.40- site, Sb+2.40- is bonded to six equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing SbZn6 pentagonal pyramids.
DOI: 10.17188/1674592
title: Materials Data on SmPd2Pb by Materials Project

description: SmPd2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Pd and six equivalent Pb atoms. All Sm–Pd bond lengths are 3.02 Å. All Sm–Pb bond lengths are 3.49 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent Pb atoms. All Pd–Pb bond lengths are 3.02 Å. Pb is bonded in a 8-coordinate geometry to six equivalent Sm and eight equivalent Pd atoms.
DOI: 10.17188/1674593
title: Materials Data on NbZn(PbO3)2 by Materials Project

description: NbZn(PbO3)2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are three shorter (1.93 Å) and three longer (2.13 Å) Nb–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are three shorter (2.04 Å) and three longer (2.20 Å) Zn–O bond lengths. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.50 Å) and six longer (2.93 Å) Pb–O bond lengths. In the second Pb3+ site, Pb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.42 Å) and six longer (2.94 Å) Pb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb4+, one Zn2+, and three Pb3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Nb4+, one Zn2+, and three Pb3+ atoms.
DOI: 10.17188/1674594
title: Materials Data on Li2Cr(SiO3)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: 10.17188/1674595
title: Materials Data on ErFeCu by Materials Project

description: ErFeCu is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Fe and six equivalent Cu atoms. There are four shorter (2.99 Å) and two longer (3.07 Å) Er–Fe bond lengths. There are four shorter (2.96 Å) and two longer (3.10 Å) Er–Cu bond lengths. Fe is bonded to six equivalent Er, two equivalent Fe, and four equivalent Cu atoms to form FeEr6Fe2Cu4 cuboctahedra that share corners with eight equivalent CuEr6Fe4Cu2 cuboctahedra, corners with ten equivalent FeEr6Fe2Cu4 cuboctahedra, edges with six equivalent FeEr6Fe2Cu4 cuboctahedra, faces with six equivalent FeEr6Fe2Cu4 cuboctahedra, and faces with twelve equivalent CuEr6Fe4Cu2 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. All Fe–Cu bond lengths are 2.59 Å. Cu is bonded to six equivalent Er, four equivalent Fe, and two equivalent Cu atoms to form CuEr6Fe4Cu2 cuboctahedra that share corners with eight equivalent FeEr6Fe2Cu4 cuboctahedra, corners with ten equivalent CuEr6Fe4Cu2 cuboctahedra, edges with six equivalent CuEr6Fe4Cu2 cuboctahedra, faces with six equivalent CuEr6Fe4Cu2 cuboctahedra, and faces with twelve equivalent FeEr6Fe2Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.54 Å.
DOI: 10.17188/1674596
title: Materials Data on Cu2As2PbO10 by Materials Project

description: Cu2PbAs2O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.26 Å. Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.60 Å) and two longer (2.70 Å) Pb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu3+, one Pb4+, and one As5+ atom.
DOI: 10.17188/1674597
title: Materials Data on Li4V3P8O29 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: 10.17188/1674598
title: Materials Data on Dy2GaAg by Materials Project

description: Dy2AgGa is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Ga atoms. All Dy–Ag bond lengths are 3.14 Å. All Dy–Ga bond lengths are 3.14 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Ga is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1674599
title: Materials Data on Rb2LiBiBr6 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: 10.17188/1674600
title: Materials Data on Ce2(N2O9)3 by Materials Project

description: Ce2O(NO3)6(O2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules and two Ce2O(NO3)6 clusters. In each Ce2O(NO3)6 cluster, Ce is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ce–O bond distances ranging from 2.05–2.47 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.31 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.30 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom. In the eighth O site, O is bonded in a linear geometry to two equivalent Ce atoms. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted L-shaped geometry to one Ce and one N atom.
DOI: 10.17188/1674601
title: Materials Data on LiTiSiO4 by Materials Project

description: LiTiSiO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent SiO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is two shorter (1.65 Å) and two longer (1.68 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti3+, and one Si4+ atom.
DOI: 10.17188/1674602
title: Materials Data on K3(FeSe2)2 by Materials Project

description: K3(FeSe2)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.76 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.23–3.98 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.45 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four Se2- atoms to form edge-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.33–2.44 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three K1+ and three Fe+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and three Fe+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to five K1+ and one Fe+2.50+ atom.
DOI: 10.17188/1674603
title: Materials Data on Ag3Au by Materials Project

description: AuAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Ag atoms to form AuAg12 cuboctahedra that share corners with four equivalent AuAg12 cuboctahedra, corners with eight equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen AgAg8Au4 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Au–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Au and eight Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen AgAg8Au4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with four equivalent AgAg8Au4 cuboctahedra, corners with eight equivalent AuAg12 cuboctahedra, edges with twenty-four AgAg8Au4 cuboctahedra, faces with six equivalent AuAg12 cuboctahedra, and faces with twelve AgAg8Au4 cuboctahedra.
DOI: 10.17188/1674604
title: Materials Data on Ba6MgNb2Ir(ClO6)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: 10.17188/1674605
title: Materials Data on LiSi2(AgO)8 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: 10.17188/1674606
title: Materials Data on TlSn2F5 by Materials Project

description: TlSn2F5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one TlSn2F5 sheet oriented in the (0, 0, 1) direction. Tl1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Tl–F bond distances ranging from 2.65–3.29 Å. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in an L-shaped geometry to two F1- atoms. There are one shorter (2.01 Å) and one longer (2.10 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded to five F1- atoms to form distorted corner-sharing SnF5 square pyramids. There are a spread of Sn–F bond distances ranging from 2.08–2.26 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three equivalent Tl1+ and one Sn2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Tl1+ and two equivalent Sn2+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Tl1+ and one Sn2+ atom.
DOI: 10.17188/1674607
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1674609
title: Materials Data on LiFeOF2 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: 10.17188/1674610
title: Materials Data on AlCr2O4 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: 10.17188/1674611
title: Materials Data on CoCl2 by Materials Project

description: CoCl2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one CoCl2 sheet oriented in the (0, 0, 1) direction. Co2+ is bonded to six equivalent Cl1- atoms to form edge-sharing CoCl6 octahedra. All Co–Cl bond lengths are 2.44 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Co2+ atoms.