cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699775
title: Materials Data on DyP3H5O6 by Materials Project

description: DyP3H5O6 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two DyP3H5O6 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are four shorter (2.25 Å) and two longer (2.28 Å) Dy–O bond lengths. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with four equivalent PH2O2 tetrahedra. There are two shorter (2.26 Å) and four longer (2.27 Å) Dy–O bond lengths. There are three inequivalent P+2.67+ sites. In the first P+2.67+ site, P+2.67+ is bonded in a distorted bent 120 degrees geometry to one H+0.20+ and two O2- atoms. The P–H bond length is 1.44 Å. Both P–O bond lengths are 1.53 Å. In the second P+2.67+ site, P+2.67+ is bonded to two H+0.20+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There is one shorter (1.41 Å) and one longer (1.42 Å) P–H bond length. Both P–O bond lengths are 1.52 Å. In the third P+2.67+ site, P+2.67+ is bonded to two H+0.20+ and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 31°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. There are five inequivalent H+0.20+ sites. In the first H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one P+2.67+ atom. In the second H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one P+2.67+ atom. In the third H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one P+2.67+ atom. In the fourth H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one P+2.67+ atom. In the fifth H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one P+2.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P+2.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P+2.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one P+2.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P+2.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P+2.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one P+2.67+ atom.
DOI: 10.17188/1699777
title: Materials Data on Li3FeOF3 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: 10.17188/1699778
title: Materials Data on Ca by Materials Project

description: Ca is Magnesium structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Ca atoms to form a mixture of face, edge, and corner-sharing CaCa12 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.87–3.96 Å.
DOI: 10.17188/1699779
title: Materials Data on TiSi2C4(NCl2)2 by Materials Project

description: TiSi2C4(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four TiSi2C4(NCl2)2 clusters. Ti4+ is bonded in a 4-coordinate geometry to one N3- and three Cl1- atoms. The Ti–N bond length is 1.91 Å. There are a spread of Ti–Cl bond distances ranging from 2.19–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 4-coordinate geometry to two C+0.50-, one N3-, and one Cl1- atom. There is one shorter (1.85 Å) and one longer (1.91 Å) Si–C bond length. The Si–N bond length is 1.65 Å. The Si–Cl bond length is 2.02 Å. In the second Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two C+0.50- and two N3- atoms. There is one shorter (1.85 Å) and one longer (1.93 Å) Si–C bond length. There is one shorter (1.66 Å) and one longer (1.71 Å) Si–N bond length. There are four inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. The C–C bond length is 1.28 Å. In the second C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. In the third C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. The C–C bond length is 1.27 Å. In the fourth C+0.50- site, C+0.50- is bonded in a 2-coordinate geometry to one Si4+ and one C+0.50- atom. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one Ti4+ and one Si4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1699782
title: Materials Data on LiHfSe2 by Materials Project

description: LiHfSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li is bonded to six equivalent Se atoms to form LiSe6 octahedra that share corners with twelve equivalent HfSe6 octahedra, edges with six equivalent LiSe6 octahedra, and faces with two equivalent HfSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–Se bond lengths are 2.72 Å. Hf is bonded to six equivalent Se atoms to form HfSe6 octahedra that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent HfSe6 octahedra, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Hf–Se bond lengths are 2.71 Å. Se is bonded to three equivalent Li and three equivalent Hf atoms to form a mixture of distorted corner and edge-sharing SeLi3Hf3 pentagonal pyramids.
DOI: 10.17188/1699783
title: Materials Data on Li2NbFe3O8 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: 10.17188/1699785
title: Materials Data on KC2 by Materials Project

description: KC2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine C+0.50- atoms. There are a spread of K–C bond distances ranging from 2.95–3.34 Å. There are two inequivalent C+0.50- sites. In the first C+0.50- site, C+0.50- is bonded in a 5-coordinate geometry to four equivalent K1+ and one C+0.50- atom. The C–C bond length is 1.26 Å. In the second C+0.50- site, C+0.50- is bonded in a 4-coordinate geometry to five equivalent K1+ and one C+0.50- atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1699786
title: Materials Data on Y5Pb3 by Materials Project

description: Y5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Y–Pb bond lengths are 3.25 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.13–3.63 Å. Pb is bonded in a 9-coordinate geometry to nine Y atoms.
DOI: 10.17188/1699787
title: Materials Data on CuH8(BrO2)2 by Materials Project

description: CuH4(OBr)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two dibromocopper;dihydrate molecules and four water molecules.
DOI: 10.17188/1699788
title: Materials Data on YMn(WO4)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: 10.17188/1699789
title: Materials Data on BeAlSiN3 by Materials Project

description: BeAlSiN3 is Stannite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Be2+ is bonded to four N3- atoms to form BeN4 tetrahedra that share corners with two equivalent BeN4 tetrahedra, corners with five equivalent AlN4 tetrahedra, and corners with five equivalent SiN4 tetrahedra. There are a spread of Be–N bond distances ranging from 1.77–1.83 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra, corners with five equivalent BeN4 tetrahedra, and corners with five equivalent SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.87–1.90 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent SiN4 tetrahedra, corners with five equivalent BeN4 tetrahedra, and corners with five equivalent AlN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Be2+, one Al3+, and one Si4+ atom to form corner-sharing NBe2AlSi tetrahedra. In the second N3- site, N3- is bonded to one Be2+, one Al3+, and two equivalent Si4+ atoms to form corner-sharing NBeAlSi2 tetrahedra. In the third N3- site, N3- is bonded to one Be2+, two equivalent Al3+, and one Si4+ atom to form corner-sharing NBeAl2Si tetrahedra.
DOI: 10.17188/1699790
title: Materials Data on W(OF)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: 10.17188/1699791
title: Materials Data on CaC6 by Materials Project

description: CaC6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one C ribbon oriented in the (0, 1, 0) direction and one CaC2 sheet oriented in the (0, 0, 1) direction. In the C ribbon, C+0.33- is bonded in a linear geometry to two equivalent C+0.33- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–C bond length. In the CaC2 sheet, Ca2+ is bonded in a square co-planar geometry to four equivalent C+0.33- atoms. There are two shorter (2.57 Å) and two longer (2.70 Å) Ca–C bond lengths. C+0.33- is bonded in a distorted T-shaped geometry to two equivalent Ca2+ and one C+0.33- atom. The C–C bond length is 1.27 Å.
DOI: 10.17188/1699792
title: Materials Data on SrU(SeO5)2 by Materials Project

description: SrU(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.17 Å. U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.62 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one U6+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.23 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one O2- atom. The O–O bond length is 1.25 Å.
DOI: 10.17188/1699793
title: Materials Data on Ca2Mn2O5 by Materials Project

description: Ca2Mn2O5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.40 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.40 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted corner-sharing OCa2Mn2 trigonal pyramids.
DOI: 10.17188/1699794
title: Materials Data on ThPaTc2 by Materials Project

description: PaThTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Pa–Tc bond lengths are 3.04 Å. Th is bonded in a body-centered cubic geometry to eight equivalent Tc atoms. All Th–Tc bond lengths are 3.04 Å. Tc is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Th atoms.
DOI: 10.17188/1699795
title: Materials Data on Li2Mn5(Si2O5)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: 10.17188/1699796
title: Materials Data on K2HgS4 by Materials Project

description: K2HgS4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven S1- atoms. There are a spread of K–S bond distances ranging from 3.09–3.53 Å. Hg2+ is bonded in a distorted linear geometry to four S1- atoms. There are two shorter (2.46 Å) and two longer (3.40 Å) Hg–S bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a 6-coordinate geometry to four equivalent K1+, one Hg2+, and one S1- atom. The S–S bond length is 2.09 Å. In the second S1- site, S1- is bonded in a 1-coordinate geometry to three equivalent K1+, one Hg2+, and one S1- atom.
DOI: 10.17188/1699798
title: Materials Data on AsPRh4 by Materials Project

description: Rh4AsP is half-Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to one As and three equivalent P atoms to form a mixture of distorted corner and edge-sharing RhAsP3 tetrahedra. The Rh–As bond length is 2.52 Å. All Rh–P bond lengths are 2.43 Å. In the second Rh site, Rh is bonded to three equivalent As and one P atom to form a mixture of distorted corner and edge-sharing RhAs3P tetrahedra. All Rh–As bond lengths are 2.47 Å. The Rh–P bond length is 2.39 Å. As is bonded in a body-centered cubic geometry to eight Rh atoms. P is bonded in a body-centered cubic geometry to eight Rh atoms.
DOI: 10.17188/1699799
title: Materials Data on Mg3Os by Materials Project

description: Mg3Os is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a distorted see-saw-like geometry to four equivalent Os atoms. There are two shorter (2.84 Å) and two longer (2.96 Å) Mg–Os bond lengths. Os is bonded to twelve equivalent Mg atoms to form a mixture of face and corner-sharing OsMg12 cuboctahedra.
DOI: 10.17188/1699800
title: Materials Data on Li5V3P8O29 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: 10.17188/1699802
title: Materials Data on Sc3Sn by Materials Project

description: Sc3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded to eight equivalent Sc and four equivalent Sn atoms to form distorted ScSc8Sn4 cuboctahedra that share corners with four equivalent SnSc12 cuboctahedra, corners with fourteen equivalent ScSc8Sn4 cuboctahedra, edges with six equivalent SnSc12 cuboctahedra, edges with twelve equivalent ScSc8Sn4 cuboctahedra, faces with four equivalent SnSc12 cuboctahedra, and faces with sixteen equivalent ScSc8Sn4 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.17–3.23 Å. There are two shorter (3.17 Å) and two longer (3.20 Å) Sc–Sn bond lengths. Sn is bonded to twelve equivalent Sc atoms to form SnSc12 cuboctahedra that share corners with six equivalent SnSc12 cuboctahedra, corners with twelve equivalent ScSc8Sn4 cuboctahedra, edges with eighteen equivalent ScSc8Sn4 cuboctahedra, faces with eight equivalent SnSc12 cuboctahedra, and faces with twelve equivalent ScSc8Sn4 cuboctahedra.
DOI: 10.17188/1699804
title: Materials Data on HoP2H7O10 by Materials Project

description: HoP2H7O10 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.49 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.20 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ho3+ and two H1+ atoms.
DOI: 10.17188/1699805
title: Materials Data on Ca3V3N5 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: 10.17188/1699806
title: Materials Data on Li3Fe4(BO3)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: 10.17188/1699807
title: Materials Data on Nb2PbO6 by Materials Project

description: PbNb2O6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, edges with two equivalent PbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There are a spread of Nb–O bond distances ranging from 1.84–2.24 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra, edges with two equivalent PbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of Nb–O bond distances ranging from 1.85–2.22 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.32 Å. In the third Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share edges with twelve NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.74–3.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom.