cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280464
title: Materials Data on Yb2Ga10Ru3 by Materials Project

description: Yb2Ru3Ga10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Yb is bonded in a 10-coordinate geometry to four Ru and ten Ga atoms. There are two shorter (3.19 Å) and two longer (3.27 Å) Yb–Ru bond lengths. There are a spread of Yb–Ga bond distances ranging from 2.95–3.03 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to two equivalent Yb and ten Ga atoms to form distorted RuYb2Ga10 cuboctahedra that share corners with two equivalent RuYb2Ga10 cuboctahedra, edges with five equivalent RuYb2Ga10 cuboctahedra, and faces with four equivalent RuYb4Ga8 cuboctahedra. There are a spread of Ru–Ga bond distances ranging from 2.65–2.72 Å. In the second Ru site, Ru is bonded to four equivalent Yb and eight Ga atoms to form distorted RuYb4Ga8 cuboctahedra that share corners with four equivalent RuYb4Ga8 cuboctahedra and faces with eight equivalent RuYb2Ga10 cuboctahedra. All Ru–Ga bond lengths are 2.68 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.94 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Yb, three Ru, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–2.72 Å. In the third Ga site, Ga is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Ru, and five Ga atoms. The Ga–Ga bond length is 2.75 Å.
DOI: 10.17188/1280465
title: Materials Data on K2MgMo2(H2O5)2 by Materials Project

description: K2MgMo2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.66 Å) and one longer (2.78 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.97 Å) and two longer (2.08 Å) Mg–O bond lengths. Mo6+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.95 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and 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 K1+ and one O2- atom. The H–O bond length is 0.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mg2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom.
DOI: 10.17188/1280466
title: Materials Data on Ba3La2(BO3)4 by Materials Project

description: Ba3La2(BO3)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.84 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.18 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.41 Å) B–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 Ba2+, one La3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Ba2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, two equivalent La3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent La3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one La3+, and one B3+ atom.
DOI: 10.17188/1280467
title: Materials Data on CO2 by Materials Project

description: CO2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1280468
title: Materials Data on Cs3VH8(Cl3O2)2 by Materials Project

description: Cs3VH8(O2Cl3)2 crystallizes in the orthorhombic I222 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.48 Å) and four longer (3.56 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.53–3.81 Å. V3+ is bonded in an octahedral geometry to four equivalent O2- and two equivalent Cl1- atoms. All V–O bond lengths are 2.03 Å. Both V–Cl bond lengths are 2.41 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.07 Å. In the second 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 2.04 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two H1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.
DOI: 10.17188/1280469
title: Materials Data on Si by Materials Project

description: Si crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Si–Si bond distances ranging from 2.21–2.86 Å. In the second Si site, Si is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 2.13–2.65 Å. In the third Si site, Si is bonded in a distorted trigonal planar geometry to three Si atoms. The Si–Si bond length is 2.72 Å. In the fourth Si site, Si is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Si–Si bond distances ranging from 1.90–2.85 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.87 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Si atoms. The Si–Si bond length is 1.88 Å. In the seventh Si site, Si is bonded in a 1-coordinate geometry to four Si atoms. In the eighth Si site, Si is bonded in a 4-coordinate geometry to four Si atoms.
DOI: 10.17188/1280470
title: Materials Data on La5MnOs3O16 by Materials Project

description: La5Os3MnO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.70 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.57 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.67 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six OsO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Mn–O bond distances ranging from 2.15–2.18 Å. There are two inequivalent Os5+ sites. In the first Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share a cornercorner with one MnO6 octahedra and an edgeedge with one OsO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Os–O bond distances ranging from 1.97–2.01 Å. In the second Os5+ site, Os5+ is bonded to six O2- atoms to form OsO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There is two shorter (1.96 Å) and four longer (2.00 Å) Os–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Os5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Os5+ atom to form corner-sharing OLa3Os tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Mn2+, and one Os5+ atom to form distorted corner-sharing OLa2MnOs tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Os5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Os5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Os5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+, one Mn2+, and one Os5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Mn2+, and one Os5+ atom.
DOI: 10.17188/1280471
title: Materials Data on AgN3O4 by Materials Project

description: AgN3O4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to one N+2.33+ and eight O2- atoms. The Ag–N bond length is 2.34 Å. There are a spread of Ag–O bond distances ranging from 2.57–3.22 Å. There are three inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.26 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a 1-coordinate geometry to one Ag1+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Ag1+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one N+2.33+ atom.
DOI: 10.17188/1280472
title: Materials Data on LaGa6 by Materials Project

description: LaGa6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. La is bonded to twelve Ga atoms to form a mixture of distorted edge and face-sharing LaGa12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.30 Å) La–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent La and five Ga atoms. There are one shorter (2.51 Å) and four longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 4-coordinate geometry to one La and three Ga atoms. The Ga–Ga bond length is 2.52 Å.
DOI: 10.17188/1280473
title: Materials Data on In2O3 by Materials Project

description: In2O3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to seven O2- atoms to form distorted edge-sharing InO7 pentagonal bipyramids. There are a spread of In–O bond distances ranging from 2.14–2.43 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to five In3+ atoms. In the second O2- site, O2- is bonded to five In3+ atoms to form distorted edge-sharing OIn5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five In3+ atoms.
DOI: 10.17188/1280474
title: Materials Data on Ni2Mo4N by Materials Project

description: Mo4Ni2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 12-coordinate geometry to six equivalent Ni atoms. All Mo–Ni bond lengths are 2.45 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent N atoms. There are two shorter (2.66 Å) and two longer (2.83 Å) Mo–Ni bond lengths. Both Mo–N bond lengths are 2.14 Å. Ni is bonded in a 12-coordinate geometry to nine Mo and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.70 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 43°.
DOI: 10.17188/1280475
title: Materials Data on BN by Materials Project

description: BN is SC16 CuCl, stable at 5GPa-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing BN4 tetrahedra. There are a spread of B–N bond distances ranging from 1.51–1.65 Å. N3- is bonded to four equivalent B3+ atoms to form a mixture of distorted edge and corner-sharing NB4 trigonal pyramids.
DOI: 10.17188/1280476
title: Materials Data on Fe2Mo4N by Materials Project

description: Fe2Mo4N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Fe atoms. All Mo–Fe bond lengths are 2.42 Å. In the second Mo site, Mo is bonded in a 2-coordinate geometry to four equivalent Fe and two equivalent N atoms. There are two shorter (2.71 Å) and two longer (2.86 Å) Mo–Fe bond lengths. Both Mo–N bond lengths are 2.13 Å. Fe is bonded in a 12-coordinate geometry to nine Mo and three equivalent Fe atoms. All Fe–Fe bond lengths are 2.57 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 42°.
DOI: 10.17188/1280477
title: Materials Data on Eu(ZnSn)2 by Materials Project

description: EuZn2Sn2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to eight Zn and eight Sn atoms. There are a spread of Eu–Zn bond distances ranging from 3.44–3.77 Å. There are a spread of Eu–Sn bond distances ranging from 3.45–3.72 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.59–2.83 Å. In the second Zn site, Zn is bonded to four equivalent Eu and four equivalent Sn atoms to form distorted ZnEu4Sn4 tetrahedra that share corners with twelve equivalent SnEu4Zn4 tetrahedra, edges with two equivalent SnEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Sn4 tetrahedra, and faces with four equivalent ZnEu4Sn4 tetrahedra. There are a spread of Zn–Sn bond distances ranging from 2.74–2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted SnEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Sn4 tetrahedra, edges with two equivalent ZnEu4Sn4 tetrahedra, edges with four equivalent SnEu4Zn4 tetrahedra, and faces with four equivalent SnEu4Zn4 tetrahedra.
DOI: 10.17188/1280478
title: Materials Data on Zr4Fe2H2O by Materials Project

description: Zr4Fe2H2O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent H and two equivalent O atoms. Both Zr–H bond lengths are 2.01 Å. Both Zr–O bond lengths are 2.39 Å. In the second Zr site, Zr is bonded in a distorted hexagonal planar geometry to six equivalent Fe atoms. All Zr–Fe bond lengths are 2.72 Å. Fe is bonded in a distorted single-bond geometry to three equivalent Zr and one H atom. The Fe–H bond length is 1.93 Å. H is bonded to three equivalent Zr and one Fe atom to form HZr3Fe tetrahedra that share corners with three equivalent HZr3Fe tetrahedra and edges with three equivalent OZr6 octahedra. O is bonded to six equivalent Zr atoms to form OZr6 octahedra that share corners with six equivalent OZr6 octahedra and edges with six equivalent HZr3Fe tetrahedra. The corner-sharing octahedral tilt angles are 40°.
DOI: 10.17188/1280479
title: Materials Data on C17F5 by Materials Project

description: (C)30(CF3)3CF crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of twelve fluoroform molecules, four fluoromethane molecules, and one hundred and twenty methane molecules.
DOI: 10.17188/1280480
title: Materials Data on TePCl9 by Materials Project

description: PCl4TeCl5 crystallizes in the orthorhombic Ima2 space group. The structure is one-dimensional and consists of eight [pcl4]+1 molecules and two TeCl5 ribbons oriented in the (0, 1, 0) direction. In each TeCl5 ribbon, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.40–2.90 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form corner-sharing TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Te–Cl bond distances ranging from 2.42–2.84 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the seventh Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1280481
title: Materials Data on AuXe2F17 by Materials Project

description: Xe2AuF17 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four Xe2AuF17 clusters. there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Xe–F bond distances ranging from 1.98–2.30 Å. In the second Xe site, Xe is bonded in a 6-coordinate geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 1.97–2.62 Å. Au is bonded in an octahedral geometry to six F atoms. There are a spread of Au–F bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe and one Au atom. In the second F site, F is bonded in a single-bond geometry to one Au atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a linear geometry to two Xe atoms. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Au atom. In the ninth F site, F is bonded in a single-bond geometry to one Au atom. In the tenth F site, F is bonded in a single-bond geometry to one Xe atom. In the eleventh F site, F is bonded in a single-bond geometry to one Au atom. In the twelfth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1280482
title: Materials Data on Co2Mo4N by Materials Project

description: Mo4Co2N crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Mo–Co bond lengths are 2.43 Å. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four equivalent Co and two equivalent N atoms. There are two shorter (2.69 Å) and two longer (2.88 Å) Mo–Co bond lengths. Both Mo–N bond lengths are 2.12 Å. Co is bonded in a 12-coordinate geometry to nine Mo and three equivalent Co atoms. All Co–Co bond lengths are 2.61 Å. N is bonded to six equivalent Mo atoms to form corner-sharing NMo6 octahedra. The corner-sharing octahedral tilt angles are 41°.