cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667169
title: Materials Data on SnPb3 by Materials Project

description: Pb3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to eight equivalent Pb and four equivalent Sn atoms to form distorted PbSn4Pb8 cuboctahedra that share corners with four equivalent SnPb12 cuboctahedra, corners with fourteen equivalent PbSn4Pb8 cuboctahedra, edges with six equivalent SnPb12 cuboctahedra, edges with twelve equivalent PbSn4Pb8 cuboctahedra, faces with four equivalent SnPb12 cuboctahedra, and faces with sixteen equivalent PbSn4Pb8 cuboctahedra. There are two shorter (3.44 Å) and six longer (3.55 Å) Pb–Pb bond lengths. There are two shorter (3.50 Å) and two longer (3.51 Å) Pb–Sn bond lengths. Sn is bonded to twelve equivalent Pb atoms to form SnPb12 cuboctahedra that share corners with six equivalent SnPb12 cuboctahedra, corners with twelve equivalent PbSn4Pb8 cuboctahedra, edges with eighteen equivalent PbSn4Pb8 cuboctahedra, faces with eight equivalent SnPb12 cuboctahedra, and faces with twelve equivalent PbSn4Pb8 cuboctahedra.
DOI: 10.17188/1667171
title: Materials Data on CSNOF5 by Materials Project

description: CO2CNSF5NFSF4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two carbon dioxide molecules, two cyanopentafluorosulfur molecules, two monofluoroamine molecules, and two sulfur tetrafluoride molecules.
DOI: 10.17188/1667172
title: Materials Data on Li5VF8 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: 10.17188/1667173
title: Materials Data on LiCo3P4O15 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: 10.17188/1667174
title: Materials Data on Ag3Au by Materials Project

description: AuAg3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ag atoms to form AuAg12 cuboctahedra that share corners with six equivalent AuAg12 cuboctahedra, corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eighteen equivalent AgAg8Au4 cuboctahedra, faces with eight equivalent AuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Au4 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Au–Ag bond lengths. Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with four equivalent AuAg12 cuboctahedra, corners with fourteen equivalent AgAg8Au4 cuboctahedra, edges with six equivalent AuAg12 cuboctahedra, edges with twelve equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with sixteen equivalent AgAg8Au4 cuboctahedra. There are two shorter (2.94 Å) and six longer (2.95 Å) Ag–Ag bond lengths.
DOI: 10.17188/1667175
title: Materials Data on RbGa(SO4)2 by Materials Project

description: RbGa(SO4)2 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent GaO6 pentagonal pyramids. There are six shorter (3.02 Å) and six longer (3.41 Å) Rb–O bond lengths. Ga3+ is bonded to six equivalent O2- atoms to form distorted GaO6 pentagonal pyramids that share corners with six equivalent SO4 tetrahedra and faces with two equivalent RbO12 cuboctahedra. All Ga–O bond lengths are 2.00 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent GaO6 pentagonal pyramids and edges with three equivalent RbO12 cuboctahedra. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Ga3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1667176
title: Materials Data on Pu(BRu)4 by Materials Project

description: Pu(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Pu3+ is bonded in a 12-coordinate geometry to twelve equivalent B3- atoms. There are a spread of Pu–B bond distances ranging from 2.96–3.20 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form a mixture of distorted edge and corner-sharing RuB5 trigonal bipyramids. There are a spread of Ru–B bond distances ranging from 2.13–2.26 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Pu3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.76 Å.
DOI: 10.17188/1667178
title: Materials Data on VAg(SO4)2 by Materials Project

description: VAg(SO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) V–O bond lengths. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.55 Å) and four longer (2.67 Å) Ag–O bond lengths. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V5+, one Ag1+, and one S5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one S5+ atom.
DOI: 10.17188/1667179
title: Materials Data on RbMnCl3O2 by Materials Project

description: RbMnO2Cl3 crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. Rb is bonded to four equivalent O and eight Cl atoms to form a mixture of distorted corner, edge, and face-sharing RbCl8O4 cuboctahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Rb–O bond lengths. There are a spread of Rb–Cl bond distances ranging from 3.46–3.65 Å. Mn is bonded in a 6-coordinate geometry to two equivalent O and four Cl atoms. Both Mn–O bond lengths are 2.08 Å. There are two shorter (2.31 Å) and two longer (2.60 Å) Mn–Cl bond lengths. O is bonded in a 4-coordinate geometry to two equivalent Rb, one Mn, and one O atom. The O–O bond length is 1.30 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to three equivalent Rb and one Mn atom. In the second Cl site, Cl is bonded in a distorted see-saw-like geometry to two equivalent Rb and two equivalent Mn atoms.
DOI: 10.17188/1667180
title: Materials Data on Ba8Re2(WO8)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: 10.17188/1667183
title: Materials Data on Cd2Ga2Se5 by Materials Project

description: Cd2Ga2Se5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with five CdSe4 tetrahedra and corners with five GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.64–2.74 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with six GaSe4 tetrahedra. There are a spread of Cd–Se bond distances ranging from 2.66–2.73 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with five CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.49 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe4 tetrahedra and corners with six CdSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.45–2.48 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form corner-sharing SeCd3Ga tetrahedra. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ga3+ atom. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1667184
title: Materials Data on Cs3ScBr6 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: 10.17188/1667186
title: Materials Data on Na3AuF6 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: 10.17188/1667187
title: Materials Data on Mn3BO5 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: 10.17188/1667188
title: Materials Data on V5CoO23 by Materials Project

description: (V5O14)2(CoO6)2(O2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two cobalt;hexahydrate molecules, two trioxidane molecules, and one V5O14 cluster. In the V5O14 cluster, there are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.52 Å. In the second V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.52 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.27 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.09 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.49 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the thirteenth O site, O is bonded in a 6-coordinate geometry to six V atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two V atoms.
DOI: 10.17188/1667190
title: Materials Data on KTl2 by Materials Project

description: KTl2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. K is bonded to six equivalent Tl atoms to form distorted edge-sharing KTl6 octahedra. All K–Tl bond lengths are 3.58 Å. Tl is bonded in a 6-coordinate geometry to three equivalent K and three equivalent Tl atoms. All Tl–Tl bond lengths are 3.28 Å.
DOI: 10.17188/1667192
title: Materials Data on KTe3 by Materials Project

description: KTe3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded to twelve Te atoms to form a mixture of corner and face-sharing KTe12 cuboctahedra. There are a spread of K–Te bond distances ranging from 3.39–3.72 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four equivalent K and two equivalent Te atoms. Both Te–Te bond lengths are 3.20 Å. In the second Te site, Te is bonded in a 4-coordinate geometry to four equivalent K and two Te atoms. The Te–Te bond length is 3.21 Å.
DOI: 10.17188/1667193
title: Materials Data on LiNi2As by Materials Project

description: LiNi2As is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two lithium molecules and two Ni2As clusters. In each Ni2As cluster, Ni1+ is bonded in a single-bond geometry to one As3- atom. The Ni–As bond length is 2.09 Å. As3- is bonded in a linear geometry to two equivalent Ni1+ atoms.
DOI: 10.17188/1667194
title: Materials Data on Tm3InS6 by Materials Project

description: Tm3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.76–2.88 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tm–S bond distances ranging from 2.72–3.01 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form distorted TmS7 pentagonal bipyramids that share edges with two equivalent InS6 octahedra and edges with two equivalent TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.88 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent TmS7 pentagonal bipyramids. There are a spread of In–S bond distances ranging from 2.60–2.62 Å. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of In–S bond distances ranging from 2.46–3.16 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms. In the second S2- site, S2- is bonded to three Tm3+ and two equivalent In3+ atoms to form distorted STm3In2 trigonal bipyramids that share corners with four equivalent STm3In2 trigonal bipyramids, corners with three equivalent STm3In trigonal pyramids, edges with four equivalent STm4In square pyramids, and an edgeedge with one STm3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Tm3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Tm3+ and one In3+ atom to form distorted STm4In square pyramids that share a cornercorner with one STm4In square pyramid, corners with two equivalent STm3In trigonal pyramids, edges with two equivalent STm4In square pyramids, and edges with four equivalent STm3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Tm3+ and one In3+ atom to form distorted STm3In trigonal pyramids that share corners with two equivalent STm4In square pyramids, corners with three equivalent STm3In2 trigonal bipyramids, and corners with three equivalent STm3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Tm3+ atoms.
DOI: 10.17188/1667195
title: Materials Data on NaCo2O3 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: 10.17188/1667197
title: Materials Data on LiPb3 by Materials Project

description: LiPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Pb atoms to form LiPb12 cuboctahedra that share corners with four equivalent LiPb12 cuboctahedra, edges with eight equivalent LiPb12 cuboctahedra, edges with sixteen equivalent PbLi4Pb8 cuboctahedra, faces with four equivalent LiPb12 cuboctahedra, and faces with eight equivalent PbLi4Pb8 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.44 Å) Li–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Li and eight Pb atoms to form distorted PbLi4Pb8 cuboctahedra that share corners with twelve equivalent PbLi4Pb8 cuboctahedra, edges with eight equivalent LiPb12 cuboctahedra, edges with eight equivalent PbLi4Pb8 cuboctahedra, faces with four equivalent LiPb12 cuboctahedra, and faces with ten equivalent PbLi4Pb8 cuboctahedra. There are four shorter (3.39 Å) and four longer (3.44 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Pb atoms.
DOI: 10.17188/1667201
title: Materials Data on AlCNO5 by Materials Project

description: AlCNO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AlCNO5 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There is two shorter (1.74 Å) and four longer (2.13 Å) Al–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.22 Å) and two longer (1.34 Å) C–O bond length. N3+ is bonded in a water-like geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Al3+ and one N3+ atom.
DOI: 10.17188/1667202
title: Materials Data on Si2NiO6 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: 10.17188/1667203
title: Materials Data on Mg5Hg by Materials Project

description: Mg5Hg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form a mixture of corner and face-sharing MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.13–3.26 Å. In the second Mg site, Mg is bonded to two equivalent Mg and four equivalent Hg atoms to form distorted MgMg2Hg4 cuboctahedra that share corners with eight MgMg12 cuboctahedra, edges with six MgMg2Hg4 cuboctahedra, and faces with four MgMg2Hg4 cuboctahedra. All Mg–Hg bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.12 Å. In the fourth Mg site, Mg is bonded to four equivalent Mg and two equivalent Hg atoms to form distorted MgMg4Hg2 cuboctahedra that share corners with twelve MgMg12 cuboctahedra, edges with six MgMg2Hg4 cuboctahedra, and faces with four MgMg2Hg4 cuboctahedra. Both Mg–Hg bond lengths are 3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and two equivalent Hg atoms. Both Mg–Hg bond lengths are 3.08 Å. Hg is bonded in a 12-coordinate geometry to ten Mg atoms.
DOI: 10.17188/1667204
title: Materials Data on Co5(GeN3)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: 10.17188/1667205
title: Materials Data on LiNiPO4 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: 10.17188/1667206
title: Materials Data on VO2 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: 10.17188/1667207
title: Materials Data on NiH44C12N8(ClO5)2 by Materials Project

description: Ni(H5O3)2(C5N4H12)2(CO)2(H2)2(H2O)2(HCl)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1,3,5,7-tetraazabicyclo[3.3.1]nonane molecules; two formaldehyde molecules; two hydrochloric acid molecules; two hydrogen molecules; two water molecules; and one Ni(H5O3)2 cluster. In the Ni(H5O3)2 cluster, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 1.99–2.32 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ni2+ and one H1+ atom.