cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282250
title: Materials Data on CrH10SO9 by Materials Project

description: Cr(HO)6CrH10(SO5)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, one Cr(HO)6 cluster, and one CrH10(SO5)2 cluster. In the Cr(HO)6 cluster, Cr2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.70–2.08 Å. There are three 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr2+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Cr2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the CrH10(SO5)2 cluster, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. All Cr–O bond lengths are 2.01 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 0.99 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. 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. 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. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom.
DOI: 10.17188/1282251
title: Materials Data on Tl3H by Materials Project

description: (Tl)6H2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two hydrogen molecules and one Tl framework. In the Tl framework, there are two inequivalent Tl sites. In the first Tl site, Tl is bonded in a 8-coordinate geometry to eight Tl atoms. There are four shorter (3.29 Å) and four longer (3.41 Å) Tl–Tl bond lengths. In the second Tl site, Tl is bonded in a 8-coordinate geometry to eight equivalent Tl atoms.
DOI: 10.17188/1282252
title: Materials Data on SrPuO4 by Materials Project

description: SrPuO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.54 Å) and two longer (2.59 Å) Sr–O bond lengths. Pu6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (1.97 Å) and six longer (2.33 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one Pu6+ atom to form a mixture of distorted corner and edge-sharing OSr3Pu tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three equivalent Pu6+ atoms to form a mixture of distorted corner and edge-sharing OSrPu3 tetrahedra.
DOI: 10.17188/1282253
title: Materials Data on ZnTe by Materials Project

description: ZnTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zn2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing ZnTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–Te bond lengths are 2.89 Å. Te2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing TeZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282254
title: Materials Data on Na(NiO2)2 (SG:62) 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: 10.17188/1282255
title: Materials Data on YbTb3 by Materials Project

description: YbTb3 is Copper-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve Tb atoms to form YbTb12 cuboctahedra that share corners with four equivalent YbTb12 cuboctahedra, corners with eight equivalent TbTb8Yb4 cuboctahedra, edges with eight equivalent YbTb12 cuboctahedra, edges with sixteen equivalent TbTb8Yb4 cuboctahedra, faces with four equivalent YbTb12 cuboctahedra, and faces with fourteen TbTb8Yb4 cuboctahedra. There are four shorter (3.59 Å) and eight longer (3.60 Å) Yb–Tb bond lengths. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Yb and eight Tb atoms to form TbTb8Yb4 cuboctahedra that share corners with twelve equivalent TbTb8Yb4 cuboctahedra, edges with eight equivalent YbTb12 cuboctahedra, edges with sixteen TbTb8Yb4 cuboctahedra, faces with four equivalent YbTb12 cuboctahedra, and faces with fourteen TbTb8Yb4 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.60 Å) Tb–Tb bond lengths. In the second Tb site, Tb is bonded to four equivalent Yb and eight equivalent Tb atoms to form TbTb8Yb4 cuboctahedra that share corners with four equivalent TbTb8Yb4 cuboctahedra, corners with eight equivalent YbTb12 cuboctahedra, edges with twenty-four TbTb8Yb4 cuboctahedra, faces with six equivalent YbTb12 cuboctahedra, and faces with twelve TbTb8Yb4 cuboctahedra.
DOI: 10.17188/1282256
title: Materials Data on PrYTl2 by Materials Project

description: PrYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.35 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Y atoms.
DOI: 10.17188/1282257
title: Materials Data on K2As2Pd by Materials Project

description: K2PdAs2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.46 Å) and four longer (3.71 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent As3- atoms. There are two shorter (3.38 Å) and four longer (3.56 Å) K–As bond lengths. Pd4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent As3- atoms. All Pd–As bond lengths are 2.54 Å. As3- is bonded in a 9-coordinate geometry to six K1+, two equivalent Pd4+, and one As3- atom. The As–As bond length is 2.44 Å.
DOI: 10.17188/1282258
title: Materials Data on Li2MnO2F (SG:15) 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: 10.17188/1282259
title: Materials Data on NaHgPO4 by Materials Project

description: NaHgPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are four shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Hg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Hg2+, and one P5+ atom.
DOI: 10.17188/1282260
title: Materials Data on AsPO4 by Materials Project

description: AsPO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsPO4 sheets oriented in the (0, 0, 1) direction. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.
DOI: 10.17188/1282261
title: Materials Data on Li2CeAs2 by Materials Project

description: Li2CeAs2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent As3- atoms to form LiAs4 tetrahedra that share corners with six equivalent CeAs6 octahedra, corners with six equivalent LiAs4 tetrahedra, edges with three equivalent CeAs6 octahedra, and edges with three equivalent LiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are three shorter (2.66 Å) and one longer (2.68 Å) Li–As bond lengths. Ce4+ is bonded to six equivalent As3- atoms to form CeAs6 octahedra that share corners with twelve equivalent LiAs4 tetrahedra, edges with six equivalent CeAs6 octahedra, and edges with six equivalent LiAs4 tetrahedra. All Ce–As bond lengths are 2.94 Å. As3- is bonded to four equivalent Li1+ and three equivalent Ce4+ atoms to form a mixture of distorted edge and corner-sharing AsLi4Ce3 pentagonal bipyramids.
DOI: 10.17188/1282262
title: Materials Data on CaPdF4 by Materials Project

description: CaPdF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Ca–F bond lengths are 2.41 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Pd–F bond lengths are 2.02 Å. F1- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one Pd2+ atom.
DOI: 10.17188/1282263
title: Materials Data on Fe3O5F (SG:12) 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: 10.17188/1282264
title: Materials Data on Ca2As2O7 by Materials Project

description: Ca2As2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six equivalent AsO4 tetrahedra and edges with three equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.42 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six equivalent CaO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There is three shorter (1.70 Å) and one longer (1.77 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent As5+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one As5+ atom.
DOI: 10.17188/1282265
title: Materials Data on NaTeAu by Materials Project

description: NaAuTe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Te2- atoms to form a mixture of distorted edge, face, and corner-sharing NaTe6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Na–Te bond lengths are 3.48 Å. Au1+ is bonded in a trigonal planar geometry to three equivalent Te2- atoms. All Au–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to six equivalent Na1+ and three equivalent Au1+ atoms.
DOI: 10.17188/1282266
title: Materials Data on SiP by Materials Project

description: PSi is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Si4- is bonded to four equivalent P4+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.31 Å. P4+ is bonded to four equivalent Si4- atoms to form corner-sharing PSi4 tetrahedra.
DOI: 10.17188/1282267
title: Materials Data on La2Ti2O7 by Materials Project

description: La2Ti2O7 crystallizes in the orthorhombic Cmc2_1 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 2.42–2.95 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ti–O bond distances ranging from 1.80–2.36 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent La3+ and one Ti4+ atom to form distorted corner-sharing OLa3Ti tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded to two equivalent La3+ and two Ti4+ atoms to form distorted corner-sharing OLa2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent La3+ and one Ti4+ atom.
DOI: 10.17188/1282268
title: Materials Data on Ca2AgAu by Materials Project

description: Ca2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Ca–Au bond lengths are 3.18 Å. All Ca–Ag bond lengths are 3.18 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ca atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ca atoms.
DOI: 10.17188/1282282
title: Materials Data on CaMn2O4 by Materials Project

description: CaMn2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with ten equivalent MnO5 square pyramids, edges with two equivalent CaO6 octahedra, and edges with two equivalent MnO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.43 Å. Mn3+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five equivalent CaO6 octahedra, corners with two equivalent MnO5 square pyramids, an edgeedge with one CaO6 octahedra, and edges with three equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+ and three equivalent Mn3+ atoms to form a mixture of edge and corner-sharing OCaMn3 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Mn2 trigonal pyramids.
DOI: 10.17188/1282283
title: Materials Data on KMn4O8 by Materials Project

description: KMn4O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two manganese hydroxide (mn(oh)2) molecules and one KMn2O4 sheet oriented in the (0, -1, 1) direction. In the KMn2O4 sheet, K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.48 Å) and two longer (2.97 Å) K–O bond lengths. There are two inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.43 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Mn–O bond lengths are 1.57 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn+3.75+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mn+3.75+ atom.
DOI: 10.17188/1282284
title: Materials Data on Li2Mn3O6 by Materials Project

description: Li2Mn3O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with five MnO6 octahedra, edges with four equivalent LiO6 octahedra, edges with five equivalent MnO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–44°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. There are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is four shorter (1.95 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with four equivalent MnO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with five equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–51°. There are a spread of Mn–O bond distances ranging from 1.93–2.52 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.33+ atoms to form OLiMn3 trigonal pyramids that share corners with three equivalent OLi3Mn3 octahedra, corners with three equivalent OLiMn3 trigonal pyramids, and edges with three equivalent OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.33+ atoms to form distorted OLi3Mn3 octahedra that share corners with three equivalent OLiMn3 trigonal pyramids, edges with six equivalent OLi3Mn3 octahedra, and edges with three equivalent OLiMn3 trigonal pyramids.
DOI: 10.17188/1282285
title: Materials Data on KMn2O4 by Materials Project

description: KMn2O4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.75 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mn+3.50+ atoms.