cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288232
title: Materials Data on Al9Fe2Si4HO24 by Materials Project

description: Fe2Al9Si4HO24 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Fe–O bond distances ranging from 2.05–2.10 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.96 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There is four shorter (1.92 Å) and two longer (1.94 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with four equivalent AlO6 octahedra. There is two shorter (1.82 Å) and four longer (2.01 Å) Al–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with eight AlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.40 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe trigonal pyramids that share corners with five OAl2FeH tetrahedra, a cornercorner with one OAl3Fe trigonal pyramid, and an edgeedge with one OAl2FeH tetrahedra. In the second O2- site, O2- is bonded to one Fe2+, two equivalent Al3+, and one H1+ atom to form distorted OAl2FeH tetrahedra that share corners with five OAl2FeH tetrahedra, a cornercorner with one OAl3Fe trigonal pyramid, and an edgeedge with one OAl3Fe trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Fe2+ and three Al3+ atoms to form distorted OAl3Fe tetrahedra that share corners with five OAl2FeH tetrahedra and corners with two equivalent OAl3Fe trigonal pyramids.
DOI: 10.17188/1288234
title: Materials Data on Co2H21S3(NO2)6 by Materials Project

description: Co2H4SO6(NH3)5NH2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules, twenty ammonia molecules, eight sulfur trioxide molecules, and four Co2H4SO6 clusters. In each Co2H4SO6 cluster, there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.88–2.37 Å. In the second Co+2.50+ site, Co+2.50+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.10 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second 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 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 0.99 Å. S2- is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Co+2.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Co+2.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1288235
title: Materials Data on RbSb by Materials Project

description: RbSb crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.70–3.88 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Rb–Sb bond distances ranging from 3.73–4.00 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Rb1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Rb1+ and two equivalent Sb1- atoms.
DOI: 10.17188/1288238
title: Materials Data on Mo6H20Cl14O9 (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: 10.17188/1288243
title: Materials Data on Co3C7S2O7 (SG: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: 10.17188/1288244
title: Materials Data on MnPH2(CO)4 by Materials Project

description: Mn(CO)4PH2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of six phosphine molecules and six Mn(CO)4 clusters. In two of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There is two shorter (1.82 Å) and two longer (1.86 Å) Mn–C bond length. There are two inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In four of the Mn(CO)4 clusters, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+0.25- atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.86 Å. There are four inequivalent C+0.25- sites. In the first C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+0.25- site, C+0.25- is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+0.25- atom.
DOI: 10.17188/1288246
title: Materials Data on CrH14N4Cl3O by Materials Project

description: CrN4H14OCl3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two CrN4H14OCl3 clusters. Cr3+ is bonded in an octahedral geometry to four N3-, one O2-, and one Cl1- atom. There are a spread of Cr–N bond distances ranging from 2.09–2.13 Å. The Cr–O bond length is 2.07 Å. The Cr–Cl bond length is 2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.01 Å. The H–Cl bond length is 2.05 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one H1+ atom.
DOI: 10.17188/1288247
title: Materials Data on Mo2P4O15 by Materials Project

description: Mo2P4O15 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.18 Å. In the second Mo5+ site, Mo5+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.71–2.10 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO6 octahedra and a cornercorner with one MoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MoO5 trigonal bipyramids and an edgeedge with one MoO6 octahedra. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.60–1.71 Å. In the fourth P5+ site, P5+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.66–1.71 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one O2- atom. The O–O bond length is 1.25 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Mo5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Mo5+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom.
DOI: 10.17188/1288249
title: Materials Data on LiMoH6NO5 by Materials Project

description: LiMoH3O5NH3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of eight ammonia molecules and two LiMoH3O5 sheets oriented in the (0, 0, 1) direction. In each LiMoH3O5 sheet, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.90 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 0.97 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom.
DOI: 10.17188/1288251
title: Materials Data on CoH4SeO5 by Materials Project

description: CoH4SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CoH4SeO5 ribbons oriented in the (1, 0, 0) direction. Co2+ is bonded to five O2- atoms to form distorted edge-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 2.04–2.20 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Co2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Co2+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one Se4+ atom.
DOI: 10.17188/1288272
title: Materials Data on VH8N2O5F by Materials Project

description: VO5F(NH4)2 is Iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonium molecules and two VO5F ribbons oriented in the (0, 0, 1) direction. In each VO5F ribbon, V5+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.66–2.49 Å. The V–F bond length is 1.95 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.46 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one O2- atom. F1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1288273
title: Materials Data on NaLi5Ti3Cr3(PO4)9 (SG:1) 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: 10.17188/1288275
title: Materials Data on CoNiH12C4(N2O3)2 by Materials Project

description: NiCoC4H4(N2O)2(H2O)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four nickel molecules, sixteen water molecules, and four CoC4H4(N2O)2 clusters. In each CoC4H4(N2O)2 cluster, Co2+ is bonded in an octahedral geometry to four N3- and two equivalent O2- atoms. There are two shorter (2.09 Å) and two longer (2.11 Å) Co–N bond lengths. Both Co–O bond lengths are 2.15 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Co2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Co2+ and one C2+ atom. There are two 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 0.98 Å. O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1288276
title: Materials Data on Sr3Fe2(HO)12 by Materials Project

description: Sr3Fe2(OH)12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent H1+ and four equivalent O2- atoms to form distorted SrH4O4 hexagonal bipyramids that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Sr–H bond lengths are 2.56 Å. All Sr–O bond lengths are 2.46 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SrH4O4 hexagonal bipyramids. All Fe–O bond lengths are 1.83 Å. H1+ is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. The H–H bond length is 0.75 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one Fe3+ atom.
DOI: 10.17188/1288278
title: Materials Data on CoH6(SeO4)2 by Materials Project

description: CoH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.09 Å) and four longer (2.13 Å) Co–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. 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. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.