cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279892
title: Materials Data on Rb2CuCl3 by Materials Project

description: Rb2CuCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with four equivalent RbCl7 pentagonal bipyramids, corners with three equivalent CuCl4 tetrahedra, edges with eight RbCl7 pentagonal bipyramids, edges with three equivalent CuCl4 tetrahedra, and faces with two equivalent RbCl7 pentagonal bipyramids. There are a spread of Rb–Cl bond distances ranging from 3.33–3.42 Å. In the second Rb1+ site, Rb1+ is bonded to seven Cl1- atoms to form distorted RbCl7 pentagonal bipyramids that share corners with six RbCl7 pentagonal bipyramids, a cornercorner with one CuCl4 tetrahedra, edges with ten RbCl7 pentagonal bipyramids, and edges with four equivalent CuCl4 tetrahedra. There are a spread of Rb–Cl bond distances ranging from 3.28–3.38 Å. Cu1+ is bonded to four Cl1- atoms to form CuCl4 tetrahedra that share corners with four RbCl7 pentagonal bipyramids, corners with two equivalent CuCl4 tetrahedra, and edges with seven RbCl7 pentagonal bipyramids. There are two shorter (2.33 Å) and two longer (2.46 Å) Cu–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 13–60°. In the second Cl1- site, Cl1- is bonded to five Rb1+ and one Cu1+ atom to form a mixture of distorted edge, face, and corner-sharing ClRb5Cu octahedra. The corner-sharing octahedra tilt angles range from 27–61°. In the third Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Cu1+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 13–61°.
DOI: 10.17188/1279894
title: Materials Data on K2OsNCl5 by Materials Project

description: K2OsNCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.65 Å. Os6+ is bonded in a distorted octahedral geometry to one N3- and five Cl1- atoms. The Os–N bond length is 1.67 Å. There are four shorter (2.39 Å) and one longer (2.64 Å) Os–Cl bond lengths. N3- is bonded in a single-bond geometry to one Os6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent K1+ and one Os6+ atom to form distorted edge-sharing ClK4Os square pyramids. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Os6+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Os6+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Os6+ atom.
DOI: 10.17188/1279895
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of nine PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. There are three shorter (3.28 Å) and three longer (3.29 Å) Pb–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1279896
title: Materials Data on Ni4B3 by Materials Project

description: Ni4B3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ni+2.25+ sites. In the first Ni+2.25+ site, Ni+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ni–B bond distances ranging from 2.12–2.43 Å. In the second Ni+2.25+ site, Ni+2.25+ is bonded to four B3- atoms to form distorted corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the third Ni+2.25+ site, Ni+2.25+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.34 Å. In the fourth Ni+2.25+ site, Ni+2.25+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ni–B bond distances ranging from 2.14–2.20 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to nine Ni+2.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+2.25+ and two equivalent B3- atoms. Both B–B bond lengths are 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+2.25+ and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å.
DOI: 10.17188/1279897
title: Materials Data on FeCuS2 by Materials Project

description: CuFeS2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Fe–S bond lengths are 2.25 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent FeS4 tetrahedra. All Cu–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Fe3+ and two equivalent Cu1+ atoms to form corner-sharing SFe2Cu2 tetrahedra.
DOI: 10.17188/1279898
title: Materials Data on FeSiGe by Materials Project

description: FeSiGe is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to four equivalent Ge2+ and four equivalent Si4- atoms. There are two shorter (2.40 Å) and two longer (2.43 Å) Fe–Ge bond lengths. There are two shorter (2.38 Å) and two longer (2.46 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to four equivalent Ge2+ and four equivalent Si4- atoms. There are two shorter (2.41 Å) and two longer (2.49 Å) Fe–Ge bond lengths. There are two shorter (2.37 Å) and two longer (2.50 Å) Fe–Si bond lengths. Ge2+ is bonded in a 7-coordinate geometry to four Fe2+ and three equivalent Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.54–2.68 Å. Si4- is bonded in a 9-coordinate geometry to four Fe2+, three equivalent Ge2+, and two equivalent Si4- atoms. There are one shorter (2.53 Å) and one longer (2.57 Å) Si–Si bond lengths.
DOI: 10.17188/1279899
title: Materials Data on Mn3Au by Materials Project

description: Mn3Au crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 8-coordinate geometry to one Mn and four equivalent Au atoms. The Mn–Mn bond length is 2.99 Å. All Mn–Au bond lengths are 2.76 Å. In the second Mn site, Mn is bonded in a distorted water-like geometry to two equivalent Mn and two equivalent Au atoms. Both Mn–Mn bond lengths are 2.69 Å. Both Mn–Au bond lengths are 2.69 Å. In the third Mn site, Mn is bonded in a 9-coordinate geometry to four equivalent Au atoms. All Mn–Au bond lengths are 2.73 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn and four equivalent Au atoms. All Mn–Au bond lengths are 3.12 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a distorted body-centered cubic geometry to eight Mn atoms. In the second Au site, Au is bonded in a distorted body-centered cubic geometry to twelve Mn atoms.
DOI: 10.17188/1279900
title: Materials Data on FeSiGe by Materials Project

description: FeSiGe is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to four equivalent Ge2+ and four equivalent Si4- atoms. There are two shorter (2.41 Å) and two longer (2.45 Å) Fe–Ge bond lengths. There are two shorter (2.36 Å) and two longer (2.44 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a 8-coordinate geometry to four equivalent Ge2+ and four equivalent Si4- atoms. There are two shorter (2.39 Å) and two longer (2.47 Å) Fe–Ge bond lengths. There are two shorter (2.34 Å) and two longer (2.55 Å) Fe–Si bond lengths. Ge2+ is bonded in a 7-coordinate geometry to four Fe2+ and three equivalent Si4- atoms. There are a spread of Ge–Si bond distances ranging from 2.57–2.63 Å. Si4- is bonded in a 9-coordinate geometry to four Fe2+, three equivalent Ge2+, and two equivalent Si4- atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Si–Si bond lengths.
DOI: 10.17188/1279901
title: Materials Data on CeCd11 by Materials Project

description: CeCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Ce–Cd bond distances ranging from 3.59–3.89 Å. There are seven inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Ce and eight Cd atoms. There are four shorter (2.95 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded in a 10-coordinate geometry to one Ce and nine Cd atoms. The Cd–Ce bond length is 3.59 Å. All Cd–Cd bond lengths are 3.14 Å. In the third Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Ce and six Cd atoms. All Cd–Cd bond lengths are 2.96 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Ce and nine Cd atoms. All Cd–Cd bond lengths are 3.14 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Ce and nine Cd atoms. The Cd–Ce bond length is 3.59 Å. Both Cd–Cd bond lengths are 3.14 Å. In the sixth Cd site, Cd is bonded in a 10-coordinate geometry to one Ce and nine Cd atoms. The Cd–Ce bond length is 3.59 Å. There are four shorter (3.03 Å) and four longer (3.14 Å) Cd–Cd bond lengths. In the seventh Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms.
DOI: 10.17188/1279902
title: Materials Data on La3Co by Materials Project

description: La3Co is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two La3Co sheets oriented in the (0, 0, 1) direction. there are two inequivalent La sites. In the first La site, La is bonded in a distorted water-like geometry to two equivalent Co atoms. There are one shorter (2.78 Å) and one longer (2.92 Å) La–Co bond lengths. In the second La site, La is bonded in a bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.70 Å) and one longer (2.97 Å) La–Co bond lengths. Co is bonded in a 6-coordinate geometry to six La atoms.
DOI: 10.17188/1279903
title: Materials Data on Ce2InNi2 by Materials Project

description: Ce2Ni2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent In atoms. There are two shorter (2.81 Å) and four longer (2.93 Å) Ce–Ni bond lengths. All Ce–In bond lengths are 3.33 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Ce, one Ni, and two equivalent In atoms. The Ni–Ni bond length is 2.67 Å. Both Ni–In bond lengths are 2.98 Å. In is bonded to eight equivalent Ce and four equivalent Ni atoms to form a mixture of corner and face-sharing InCe8Ni4 cuboctahedra.
DOI: 10.17188/1279904
title: Materials Data on CeZn3 by Materials Project

description: Zn3Ce crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 9-coordinate geometry to fifteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.06–3.49 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five equivalent Ce and six equivalent Zn atoms. There are two shorter (2.75 Å) and four longer (2.77 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ce and five Zn atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Zn–Zn bond lengths.
DOI: 10.17188/1279905
title: Materials Data on Fe(NiO2)2 by Materials Project

description: Ni2FeO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent O2- atoms to form FeO4 tetrahedra that share corners with twelve equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–O bond lengths are 1.92 Å. Ni+2.50+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent NiO6 octahedra. All Ni–O bond lengths are 2.02 Å. O2- is bonded to one Fe3+ and three equivalent Ni+2.50+ atoms to form a mixture of distorted edge and corner-sharing OFeNi3 trigonal pyramids.
DOI: 10.17188/1279906
title: Materials Data on Hf6Fe16Si7 by Materials Project

description: Hf6Fe16Si7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to eight Fe and four equivalent Si atoms. There are four shorter (2.78 Å) and four longer (2.85 Å) Hf–Fe bond lengths. All Hf–Si bond lengths are 2.90 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to three equivalent Hf, six Fe, and four Si atoms. There are three shorter (2.48 Å) and three longer (2.76 Å) Fe–Fe bond lengths. There are one shorter (2.39 Å) and three longer (2.50 Å) Fe–Si bond lengths. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Hf, six Fe, and three equivalent Si atoms. All Fe–Fe bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.34 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight equivalent Fe atoms. In the second Si site, Si is bonded to four equivalent Hf and eight Fe atoms to form a mixture of corner and face-sharing SiHf4Fe8 cuboctahedra.
DOI: 10.17188/1279907
title: Materials Data on V2GaSn2 by Materials Project

description: V2GaSn2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 11-coordinate geometry to three V, four equivalent Ga, and four Sn atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) V–V bond lengths. There are two shorter (2.57 Å) and two longer (2.69 Å) V–Ga bond lengths. There are a spread of V–Sn bond distances ranging from 2.76–2.91 Å. In the second V site, V is bonded in a 11-coordinate geometry to four V, one Ga, and six Sn atoms. Both V–V bond lengths are 2.80 Å. The V–Ga bond length is 2.65 Å. There are a spread of V–Sn bond distances ranging from 2.76–2.90 Å. Ga is bonded in a 11-coordinate geometry to five V, two equivalent Ga, and four equivalent Sn atoms. Both Ga–Ga bond lengths are 2.80 Å. There are two shorter (3.05 Å) and two longer (3.15 Å) Ga–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five V atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to five V and four equivalent Ga atoms.
DOI: 10.17188/1279908
title: Materials Data on Co2W4C by Materials Project

description: Co2W4C crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a 2-coordinate geometry to four equivalent Co and two equivalent C atoms. There are two shorter (2.71 Å) and two longer (2.92 Å) W–Co bond lengths. Both W–C bond lengths are 2.13 Å. In the second W site, W is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All W–Co bond lengths are 2.44 Å. Co is bonded in a 12-coordinate geometry to nine W and three equivalent Co atoms. All Co–Co bond lengths are 2.61 Å. C is bonded to six equivalent W atoms to form corner-sharing CW6 octahedra. The corner-sharing octahedral tilt angles are 39°.
DOI: 10.17188/1279909
title: Materials Data on MnV2O4 (SG:227) 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: 10.17188/1279910
title: Materials Data on TiNi by Materials Project

description: NiTi is beta-prime cadmium gold structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.52–3.05 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to seven Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.56–2.67 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to eight Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.51–3.06 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to eight Ti and four Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.68–2.74 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to eight Ti and four Ni atoms. There are one shorter (2.62 Å) and three longer (2.74 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to seven Ti and two Ni atoms.
DOI: 10.17188/1279911
title: Materials Data on Na2ZnGeO4 by Materials Project

description: Na2ZnGeO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.35 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.37 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight NaO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.01 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight NaO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form distorted corner-sharing ONa2ZnGe tetrahedra. In the second O2- site, O2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form distorted corner-sharing ONa2ZnGe tetrahedra. In the third O2- site, O2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form distorted corner-sharing ONa2ZnGe tetrahedra. In the fourth O2- site, O2- is bonded to two Na1+, one Zn2+, and one Ge4+ atom to form distorted corner-sharing ONa2ZnGe tetrahedra.
DOI: 10.17188/1279912
title: Materials Data on KEu(WO4)2 by Materials Project

description: KEu(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.12 Å. Eu3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.36–2.39 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.83–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Eu3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Eu3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Eu3+, and one W6+ atom.
DOI: 10.17188/1279913
title: Materials Data on Ca3Nb2CoO9 (SG:14) 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: 10.17188/1279914
title: Materials Data on Ca3Al2O6 by Materials Project

description: Ca3Al2O6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one calcium molecule and one Ca4Al3O9 framework. In the Ca4Al3O9 framework, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.30 Å) and six longer (2.78 Å) Ca–O bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.79 Å) and four longer (2.01 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.82 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa4Al square pyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ca2+ and two Al3+ atoms.