cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680650
title: Materials Data on VH6(OF)3 by Materials Project

description: VH6(OF)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. V3+ is bonded in an octahedral geometry to three equivalent O2- and three equivalent F1- atoms. All V–O bond lengths are 2.04 Å. All V–F bond lengths are 1.97 Å. H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. O2- is bonded in a distorted trigonal planar geometry to one V3+ and two equivalent H1+ atoms. F1- is bonded in a trigonal planar geometry to one V3+ and two equivalent H1+ atoms.
DOI: 10.17188/1680651
title: Materials Data on LiMg5 by Materials Project

description: LiMg5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Mg atoms. There are a spread of Li–Mg bond distances ranging from 3.11–3.16 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form distorted MgLi2Mg10 cuboctahedra that share corners with eighteen MgLi2Mg10 cuboctahedra, edges with twelve MgLi3Mg9 cuboctahedra, and faces with seventeen MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.23 Å. In the third Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.11–3.23 Å. In the fourth Mg site, Mg is bonded to one Li and eleven Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLiMg11 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.23 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to two equivalent Li and ten Mg atoms to form a mixture of distorted corner, edge, and face-sharing MgLi2Mg10 cuboctahedra. Both Mg–Mg bond lengths are 3.23 Å.
DOI: 10.17188/1680652
title: Materials Data on ErTm3 by Materials Project

description: Tm3Er is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Er atoms to form TmEr4Tm8 cuboctahedra that share corners with four equivalent ErTm12 cuboctahedra, corners with fourteen equivalent TmEr4Tm8 cuboctahedra, edges with six equivalent ErTm12 cuboctahedra, edges with twelve equivalent TmEr4Tm8 cuboctahedra, faces with four equivalent ErTm12 cuboctahedra, and faces with sixteen equivalent TmEr4Tm8 cuboctahedra. There are four shorter (3.45 Å) and four longer (3.55 Å) Tm–Tm bond lengths. There are two shorter (3.45 Å) and two longer (3.55 Å) Tm–Er bond lengths. Er is bonded to twelve equivalent Tm atoms to form ErTm12 cuboctahedra that share corners with six equivalent ErTm12 cuboctahedra, corners with twelve equivalent TmEr4Tm8 cuboctahedra, edges with eighteen equivalent TmEr4Tm8 cuboctahedra, faces with eight equivalent ErTm12 cuboctahedra, and faces with twelve equivalent TmEr4Tm8 cuboctahedra.
DOI: 10.17188/1680653
title: Materials Data on Li3Fe3(SnO5)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: 10.17188/1680654
title: Materials Data on DyAlSi by Materials Project

description: DyAlSi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Dy is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Si atoms. All Dy–Al bond lengths are 3.17 Å. There are a spread of Dy–Si bond distances ranging from 2.92–3.02 Å. Al is bonded in a 12-coordinate geometry to four equivalent Dy and four equivalent Si atoms. All Al–Si bond lengths are 2.67 Å. Si is bonded in a 9-coordinate geometry to five equivalent Dy and four equivalent Al atoms.
DOI: 10.17188/1680655
title: Materials Data on Li2Th5OF22 by Materials Project

description: (Li2Th5F22)2O2 crystallizes in the tetragonal P42_12 space group. The structure is three-dimensional and consists of two water molecules and one Li2Th5F22 framework. In the Li2Th5F22 framework, Li is bonded to six F atoms to form corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Li–F bond distances ranging from 1.73–2.00 Å. There are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.32–2.51 Å. In the second Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.32–2.50 Å. In the third Th site, Th is bonded in a 8-coordinate geometry to eight F atoms. All Th–F bond lengths are 2.39 Å. There are seven inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to one Li and two Th atoms. In the second F site, F is bonded in a distorted linear geometry to two equivalent Li and two equivalent Th atoms. In the third F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Th atoms. In the fifth F site, F is bonded in a linear geometry to two Th atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to one Li and two Th atoms. In the seventh F site, F is bonded in a distorted linear geometry to two equivalent Li and two equivalent Th atoms.
DOI: 10.17188/1680656
title: Materials Data on K2InAgCl6 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: 10.17188/1680657
title: Materials Data on ReN2 by Materials Project

description: ReN2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Re6+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are four shorter (2.07 Å) and two longer (2.08 Å) Re–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted square co-planar geometry to four equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Re6+ and one N3- atom. The N–N bond length is 1.31 Å.
DOI: 10.17188/1680658
title: Materials Data on FeBiO3 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: 10.17188/1680659
title: Materials Data on EuGe7Rh3 by Materials Project

description: EuRh3Ge7 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu is bonded in a 6-coordinate geometry to six equivalent Rh and twelve equivalent Ge atoms. All Eu–Rh bond lengths are 3.24 Å. There are six shorter (3.28 Å) and six longer (3.30 Å) Eu–Ge bond lengths. Rh is bonded in a 9-coordinate geometry to two equivalent Eu and seven Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.53–2.65 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a trigonal planar geometry to three equivalent Rh atoms. In the second Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Eu and three equivalent Rh atoms.
DOI: 10.17188/1680660
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to ten equivalent Mg atoms. There are eight shorter (3.44 Å) and two longer (3.57 Å) Ca–Mg bond lengths. Mg is bonded in a distorted q6 geometry to five equivalent Ca and four equivalent Mg atoms. All Mg–Mg bond lengths are 3.14 Å.
DOI: 10.17188/1680661
title: Materials Data on MnH9C4NO6 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: 10.17188/1680662
title: Materials Data on NaNi3O8 by Materials Project

description: NaNi3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with nine NiO6 octahedra, edges with six equivalent NaO12 cuboctahedra, edges with three NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Na–O bond distances ranging from 2.77–2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share a cornercorner with one NaO12 cuboctahedra, an edgeedge with one NaO12 cuboctahedra, edges with six equivalent NiO6 octahedra, and a faceface with one NaO12 cuboctahedra. There is five shorter (1.87 Å) and one longer (1.88 Å) Ni–O bond length. In the second Ni site, Ni is bonded to six O atoms to form NiO6 octahedra that share corners with four equivalent NaO12 cuboctahedra, an edgeedge with one NaO12 cuboctahedra, and edges with six NiO6 octahedra. There is five shorter (1.87 Å) and one longer (1.88 Å) Ni–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na and three Ni atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Na and three Ni atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Ni atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Ni atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three equivalent Na atoms.
DOI: 10.17188/1680663
title: Materials Data on InSn3 by Materials Project

description: InSn3 is beta-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. In is bonded to six equivalent In and six equivalent Sn atoms to form InIn6Sn6 cuboctahedra that share corners with six equivalent InIn6Sn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve equivalent SnIn3Sn9 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All In–In bond lengths are 3.37 Å. All In–Sn bond lengths are 3.41 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with six equivalent SnSn12 cuboctahedra, corners with twelve equivalent InIn6Sn6 cuboctahedra, edges with eighteen SnSn12 cuboctahedra, faces with two equivalent InIn6Sn6 cuboctahedra, and faces with eighteen SnSn12 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to three equivalent In and nine Sn atoms to form distorted SnIn3Sn9 cuboctahedra that share corners with eighteen equivalent SnIn3Sn9 cuboctahedra, edges with six equivalent InIn6Sn6 cuboctahedra, edges with twelve SnSn12 cuboctahedra, faces with six equivalent InIn6Sn6 cuboctahedra, and faces with fourteen SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.37 Å.
DOI: 10.17188/1680664
title: Materials Data on Sr3InNiO6 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: 10.17188/1680665
title: Materials Data on Lu3Mg2(SiO4)3 by Materials Project

description: Mg2Lu3(SiO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent O atoms. There are four shorter (2.34 Å) and four longer (2.44 Å) Lu–O bond lengths. Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.66 Å. O is bonded to one Mg, two equivalent Lu, and one Si atom to form a mixture of distorted corner and edge-sharing OLu2MgSi trigonal pyramids.
DOI: 10.17188/1680667
title: Materials Data on BeTlAsO4 by Materials Project

description: TlBeAsO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. Tl1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Tl–O bond distances ranging from 2.66–3.20 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+, one Tl1+, and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, two equivalent Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Be2+, one Tl1+, and one As5+ atom.
DOI: 10.17188/1680668
title: Materials Data on Pr3Ni13B2 by Materials Project

description: Pr3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Pr–Ni bond lengths are 2.91 Å. All Pr–B bond lengths are 2.91 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 2.92–3.32 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Pr and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiPr4Ni8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.52 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Pr, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Ni atoms.
DOI: 10.17188/1680669
title: Materials Data on SrGd2Sc2O7 by Materials Project

description: SrGd2Sc2O7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent ScO6 octahedra. There are four shorter (2.86 Å) and eight longer (3.06 Å) Sr–O bond lengths. Gd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.15–2.92 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with five equivalent ScO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Sc–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSr4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Gd3+ and one Sc3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Sc3+ atoms.
DOI: 10.17188/1680670
title: Materials Data on ThN3O14 by Materials Project

description: ThN3O14 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ThN3O14 clusters. Th is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Th–O bond distances ranging from 2.28–3.16 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.21–1.32 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Th and one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a single-bond geometry to one N atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Th and one O atom. The O–O bond length is 1.52 Å. In the fifth O site, O is bonded in a water-like geometry to one Th and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the ninth O site, O is bonded in a single-bond geometry to one N atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a single-bond geometry to one O atom. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Th and one N atom.
DOI: 10.17188/1680672
title: Materials Data on CaTiNi(PO4)3 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: 10.17188/1680673
title: Materials Data on ScTlAg2 by Materials Project

description: ScAg2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScAg2Tl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ag atoms. Both Sc–Ag bond lengths are 2.83 Å. Ag is bonded in a linear geometry to one Sc and one Tl atom. The Ag–Tl bond length is 2.89 Å. Tl is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1680674
title: Materials Data on LiMn3O4 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: 10.17188/1680675
title: Materials Data on KNbCl6 by Materials Project

description: KNbCl6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of one KNbCl6 sheet oriented in the (0, 1, 0) direction. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.79 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.35–2.42 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to two equivalent K1+ and one Nb5+ atom.
DOI: 10.17188/1680676
title: Materials Data on SrCa7Mn6Cr2O22 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: 10.17188/1680677
title: Materials Data on RbMg6Fe by Materials Project

description: RbMg6Fe crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to ten Mg and two equivalent Fe atoms to form a mixture of corner and face-sharing RbMg10Fe2 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.28–3.36 Å. Both Rb–Fe bond lengths are 3.33 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Fe atoms. There are two shorter (3.23 Å) and two longer (3.32 Å) Mg–Mg bond lengths. There are one shorter (3.05 Å) and one longer (3.55 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Rb, four Mg, and two equivalent Fe atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.49 Å. Both Mg–Fe bond lengths are 3.12 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to ten Mg and two equivalent Fe atoms. Both Mg–Mg bond lengths are 3.33 Å. Both Mg–Fe bond lengths are 3.37 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms. Fe is bonded in a 12-coordinate geometry to two equivalent Rb and ten Mg atoms.
DOI: 10.17188/1680678
title: Materials Data on CaTiO2 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