cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1734208
title: Materials Data on Eu2ZnBi2 by Materials Project

description: Eu2ZnBi2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to three equivalent Zn and six Bi atoms. All Eu–Zn bond lengths are 3.59 Å. There are three shorter (3.35 Å) and three longer (3.59 Å) Eu–Bi bond lengths. Zn is bonded in a distorted trigonal planar geometry to six equivalent Eu and three equivalent Bi atoms. All Zn–Bi bond lengths are 2.80 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six equivalent Eu atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to six equivalent Eu and three equivalent Zn atoms.
DOI: 10.17188/1734209
title: Materials Data on Mg2Ti3NiS8 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: 10.17188/1734211
title: Materials Data on CuGeO3 by Materials Project

description: CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom.
DOI: 10.17188/1734212
title: Materials Data on LiCo3P3O11 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: 10.17188/1734213
title: Materials Data on RbMg6Co by Materials Project

description: RbMg6Co crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Co atoms to form RbMg10Co2 cuboctahedra that share corners with six equivalent RbMg10Co2 cuboctahedra, edges with four equivalent MgRb2Mg10 cuboctahedra, faces with two equivalent RbMg10Co2 cuboctahedra, and faces with two equivalent MgRb2Mg10 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.21–3.37 Å. Both Rb–Co bond lengths are 3.35 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Rb, six Mg, and one Co atom. There are a spread of Mg–Mg bond distances ranging from 3.18–3.28 Å. The Mg–Co bond length is 2.58 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, seven Mg, and two equivalent Co atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.40 Å. Both Mg–Co bond lengths are 3.03 Å. In the third Mg site, Mg is bonded in a distorted q6 geometry to ten Mg atoms. Both Mg–Mg bond lengths are 3.28 Å. In the fourth Mg site, Mg is bonded to two equivalent Rb and ten Mg atoms to form distorted MgRb2Mg10 cuboctahedra that share corners with six equivalent MgRb2Mg10 cuboctahedra, edges with four equivalent RbMg10Co2 cuboctahedra, faces with two equivalent RbMg10Co2 cuboctahedra, and faces with two equivalent MgRb2Mg10 cuboctahedra. Co is bonded in a 8-coordinate geometry to two equivalent Rb and six Mg atoms.
DOI: 10.17188/1734214
title: Materials Data on VAsO5 by Materials Project

description: VOAsO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two VOAsO4 sheets oriented in the (0, 1, 0) direction. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.72 Å) and one longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one As5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As5+ atom.
DOI: 10.17188/1734215
title: Materials Data on KZn2(PO4)2 by Materials Project

description: KZn2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with four PO4 tetrahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.69–3.02 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent KO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–72°. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with three equivalent KO6 octahedra, a cornercorner with one ZnO4 tetrahedra, and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–67°. There are a spread of Zn–O bond distances ranging from 1.93–1.98 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent KO6 octahedra and corners with three ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO6 octahedra, corners with five ZnO4 tetrahedra, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K, one Zn, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one Zn, and one P atom.
DOI: 10.17188/1734216
title: Materials Data on Lu2CuAs3 by Materials Project

description: (LuAs)2CuAs crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one arsenic molecule, one copper molecule, and two lutetium arsenide molecules.
DOI: 10.17188/1734217
title: Materials Data on NiH8S2(NO2)4 by Materials Project

description: Ni(SO4)2(NH2)4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four ammonia molecules and one Ni(SO4)2 ribbon oriented in the (1, 0, 0) direction. In the Ni(SO4)2 ribbon, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.08 Å) Ni–O bond lengths. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1734219
title: Materials Data on Cs4SiO4 by Materials Project

description: Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.56 Å. In the second Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent CsO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.92–3.30 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four CsO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.87–3.03 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–3.23 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CsO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There is three shorter (1.68 Å) and one longer (1.69 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Si4+ atom.
DOI: 10.17188/1734220
title: Materials Data on Ho3Rh2 by Materials Project

description: Ho3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.88–3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.71 Å) and two longer (2.83 Å) Ho–Rh bond lengths. In the third Ho site, Ho is bonded to six Rh atoms to form distorted HoRh6 octahedra that share an edgeedge with one HoRh6 octahedra and an edgeedge with one HoRh4 tetrahedra. There are a spread of Ho–Rh bond distances ranging from 2.83–3.21 Å. In the fourth Ho site, Ho is bonded to four equivalent Rh atoms to form edge-sharing HoRh4 tetrahedra. All Ho–Rh bond lengths are 2.89 Å. In the fifth Ho site, Ho is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Ho–Rh bond distances ranging from 2.75–3.44 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ho atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ho atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Ho atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Ho atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Ho atoms.
DOI: 10.17188/1734221
title: Materials Data on Na2HgAu by Materials Project

description: Na2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Na2AuHg ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to one Au and one Hg atom. The Na–Au bond length is 2.79 Å. The Na–Hg bond length is 3.13 Å. Au is bonded in a linear geometry to two equivalent Na atoms. Hg is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1734223
title: Materials Data on CaSnN2 by Materials Project

description: CaSnN2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded to four N3- atoms to form CaN4 tetrahedra that share corners with four equivalent CaN4 tetrahedra and corners with eight equivalent SnN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.36–2.43 Å. Sn4+ is bonded to four N3- atoms to form SnN4 tetrahedra that share corners with four equivalent SnN4 tetrahedra and corners with eight equivalent CaN4 tetrahedra. There are a spread of Sn–N bond distances ranging from 2.08–2.11 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form corner-sharing NCa2Sn2 tetrahedra. In the second N3- site, N3- is bonded to two equivalent Ca2+ and two equivalent Sn4+ atoms to form corner-sharing NCa2Sn2 tetrahedra.
DOI: 10.17188/1734224
title: Materials Data on Zn(CuO2)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: 10.17188/1734225
title: Materials Data on CsFe4As3 by Materials Project

description: CsFe4As3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Cs–As bond lengths are 3.68 Å. Fe2+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.36 Å) Fe–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent Cs1+ and four equivalent Fe2+ atoms. In the second As3- site, As3- is bonded in a body-centered cubic geometry to eight equivalent Fe2+ atoms.
DOI: 10.17188/1734226
title: Materials Data on Ca2NdTaO6 by Materials Project

description: Ca2NdTaO6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Ca–O bond distances ranging from 2.28–2.35 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.03 Å. Nd3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–3.04 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Ta–O bond distances ranging from 2.00–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ta5+ atom to form distorted corner-sharing OCa2NdTa tetrahedra. In the second O2- site, O2- is bonded to two Ca2+, one Nd3+, and one Ta5+ atom to form distorted corner-sharing OCa2NdTa tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Nd3+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nd3+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, two equivalent Nd3+, and one Ta5+ atom.
DOI: 10.17188/1734227
title: Materials Data on ZrCrCuS4 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: 10.17188/1734228
title: Materials Data on Lu4Co by Materials Project

description: Lu4Co is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Lu4Co clusters. Lu is bonded in a single-bond geometry to one Co atom. The Lu–Co bond length is 2.43 Å. Co is bonded in a tetrahedral geometry to four equivalent Lu atoms.
DOI: 10.17188/1734229
title: Materials Data on Nd2Au by Materials Project

description: Nd2Au is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Au atoms to form a mixture of distorted edge and corner-sharing NdAu4 tetrahedra. There are a spread of Nd–Au bond distances ranging from 3.00–3.15 Å. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are one shorter (3.08 Å) and two longer (3.22 Å) Nd–Au bond lengths. Au is bonded in a 7-coordinate geometry to seven Nd atoms.
DOI: 10.17188/1734231
title: Materials Data on Ca3Mg2(AsO4)3 by Materials Project

description: Ca3Mg2(AsO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.43 Å) and four longer (2.56 Å) Ca–O bond lengths. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra. All Mg–O bond lengths are 2.12 Å. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All As–O bond lengths are 1.77 Å. O is bonded to two equivalent Ca, one Mg, and one As atom to form a mixture of distorted edge and corner-sharing OCa2MgAs trigonal pyramids.
DOI: 10.17188/1734233
title: Materials Data on TaMn2N3 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: 10.17188/1734234
title: Materials Data on Cr by Materials Project

description: Cr is alpha U structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cr is bonded to twelve equivalent Cr atoms to form a mixture of distorted corner, edge, and face-sharing CrCr12 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.27–2.70 Å.
DOI: 10.17188/1734235
title: Materials Data on Li2Ni3SbO8 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: 10.17188/1734236
title: Materials Data on Ca2MnO4 by Materials Project

description: Ca2MnO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.67 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.88 Å) and two longer (1.94 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second O2- site, O2- is bonded to five equivalent Ca2+ and one Mn4+ atom to form distorted OCa5Mn octahedra that share corners with seventeen OCa4Mn2 octahedra, edges with eight equivalent OCa5Mn octahedra, and faces with four equivalent OCa4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.