cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752150
title: Materials Data on LiZnFeO3 by Materials Project

description: LiFeZnO3 is alpha Po-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent LiO6 octahedra, edges with five equivalent FeO6 octahedra, and edges with five equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Li–O bond distances ranging from 2.10–2.23 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with five equivalent LiO6 octahedra, and edges with five equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Fe–O bond distances ranging from 2.06–2.10 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, edges with five equivalent LiO6 octahedra, and edges with five equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Zn–O bond distances ranging from 2.10–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the second O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the third O2- site, O2- is bonded to two equivalent Li1+, two equivalent Fe3+, and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OLi2Zn2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1752151
title: Materials Data on Cr2(Bi2O5)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: 10.17188/1752152
title: Materials Data on Er2Al3Ge4 by Materials Project

description: Er2Al3Ge4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Er–Ge bond distances ranging from 3.06–3.18 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Ge atoms to form distorted corner-sharing AlGe6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are four shorter (2.56 Å) and two longer (2.75 Å) Al–Ge bond lengths. In the second Al site, Al is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.53–2.85 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four equivalent Er and three Al atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Er and five Al atoms.
DOI: 10.17188/1752153
title: Materials Data on Er5(In2Pt)2 by Materials Project

description: Er5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to two equivalent Pt and six In atoms. Both Er–Pt bond lengths are 2.81 Å. There are a spread of Er–In bond distances ranging from 3.22–3.39 Å. In the second Er site, Er is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (2.94 Å) and two longer (2.95 Å) Er–Pt bond lengths. There are a spread of Er–In bond distances ranging from 3.32–3.42 Å. In the third Er site, Er is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.22 Å) and four longer (3.32 Å) Er–In bond lengths. Pt is bonded in a 9-coordinate geometry to six Er and three In atoms. There are a spread of Pt–In bond distances ranging from 2.91–3.37 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Er, two equivalent Pt, and one In atom. The In–In bond length is 3.36 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Er, one Pt, and one In atom.
DOI: 10.17188/1752154
title: Materials Data on Li4Ti2V3(Fe2O9)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: 10.17188/1752156
title: Materials Data on CaLaCr2O6 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: 10.17188/1752157
title: Materials Data on MnClO3 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: 10.17188/1752158
title: Materials Data on NbTc2Sn by Materials Project

description: NbTc2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb2+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Nb–Tc bond lengths are 2.79 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Nb2+ and four equivalent Sn4+ atoms. All Tc–Sn bond lengths are 2.79 Å. Sn4+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms.
DOI: 10.17188/1752159
title: Materials Data on KNaTiH2O3F4 by Materials Project

description: KNaTiH2O3F4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one KNaTiH2O3F4 sheet oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to three O and three F atoms. There are a spread of K–O bond distances ranging from 2.69–2.77 Å. There are a spread of K–F bond distances ranging from 2.66–2.86 Å. Na is bonded in a 6-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.27–2.73 Å. Ti is bonded to two O and five F atoms to form distorted edge-sharing TiO2F5 pentagonal bipyramids. There is one shorter (1.87 Å) and one longer (1.89 Å) Ti–O bond length. There are a spread of Ti–F bond distances ranging from 1.91–2.20 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Ti, and one O atom. The O–O bond length is 1.45 Å. In the second O site, O is bonded in a water-like geometry to one K and two H atoms. In the third O site, O is bonded in a 1-coordinate geometry to one K, one Ti, and one O atom. There are four inequivalent F sites. In the first F site, F is bonded in a 2-coordinate geometry to one K, one Na, and one Ti atom. In the second F site, F is bonded to one K, two equivalent Na, and one Ti atom to form distorted corner-sharing FKNa2Ti tetrahedra. In the third F site, F is bonded in a distorted trigonal planar geometry to one K, one Na, and one Ti atom. In the fourth F site, F is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent Ti atoms.
DOI: 10.17188/1752160
title: Materials Data on PrSm3 by Materials Project

description: Sm3Pr is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sm is bonded to eight equivalent Sm and four equivalent Pr atoms to form SmPr4Sm8 cuboctahedra that share corners with four equivalent PrSm12 cuboctahedra, corners with fourteen equivalent SmPr4Sm8 cuboctahedra, edges with six equivalent PrSm12 cuboctahedra, edges with twelve equivalent SmPr4Sm8 cuboctahedra, faces with four equivalent PrSm12 cuboctahedra, and faces with sixteen equivalent SmPr4Sm8 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.65–3.68 Å. There are two shorter (3.67 Å) and two longer (3.68 Å) Sm–Pr bond lengths. Pr is bonded to twelve equivalent Sm atoms to form PrSm12 cuboctahedra that share corners with six equivalent PrSm12 cuboctahedra, corners with twelve equivalent SmPr4Sm8 cuboctahedra, edges with eighteen equivalent SmPr4Sm8 cuboctahedra, faces with eight equivalent PrSm12 cuboctahedra, and faces with twelve equivalent SmPr4Sm8 cuboctahedra.
DOI: 10.17188/1752161
title: Materials Data on Y11(In3Ge2)2 by Materials Project

description: Y11(In3Ge2)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to four equivalent In and three Ge atoms. There are two shorter (3.39 Å) and two longer (3.45 Å) Y–In bond lengths. There are a spread of Y–Ge bond distances ranging from 3.10–3.26 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to four In and three Ge atoms. There are two shorter (3.10 Å) and two longer (3.37 Å) Y–In bond lengths. All Y–Ge bond lengths are 3.02 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to three In and four Ge atoms. There are one shorter (3.31 Å) and two longer (3.47 Å) Y–In bond lengths. There are two shorter (2.85 Å) and two longer (3.34 Å) Y–Ge bond lengths. In the fourth Y site, Y is bonded in a 9-coordinate geometry to eight In and one Ge atom. There are four shorter (3.38 Å) and four longer (3.44 Å) Y–In bond lengths. The Y–Ge bond length is 3.64 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Y and two In atoms. There are one shorter (2.97 Å) and one longer (3.08 Å) In–In bond lengths. In the second In site, In is bonded in a 11-coordinate geometry to seven Y and four In atoms. Both In–In bond lengths are 2.99 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Y atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms.
DOI: 10.17188/1752162
title: Materials Data on Na2CuTe2 by Materials Project

description: (NaTe)2Cu is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one copper molecule and two nateh molecules.
DOI: 10.17188/1752163
title: Materials Data on NdHSe by Materials Project

description: NdHSe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Nd–H bond lengths are 2.32 Å. All Nd–Se bond lengths are 3.06 Å. H1- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. Se2- is bonded to six equivalent Nd3+ atoms to form a mixture of face, edge, and corner-sharing SeNd6 octahedra. The corner-sharing octahedral tilt angles are 44°.
DOI: 10.17188/1752164
title: Materials Data on CaCu(SiO3)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: 10.17188/1752165
title: Materials Data on Na2Zr(SiO3)6 by Materials Project

description: Na2Zr(SiO3)6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.91 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.49 Å) and two longer (2.58 Å) Na–O bond lengths. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.12 Å) Zr–O bond lengths. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to one Na and two equivalent O atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na and two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one Si atom.
DOI: 10.17188/1752166
title: Materials Data on CaYCd2 by Materials Project

description: CaYCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaYCd2 ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.30 Å. Y is bonded in a linear geometry to two equivalent Cd atoms. Both Y–Cd bond lengths are 3.15 Å. Cd is bonded in a linear geometry to one Ca and one Y atom.
DOI: 10.17188/1752167
title: Materials Data on Sr2MgTeO6 by Materials Project

description: Sr2MgTeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MgO6 octahedra, and faces with four equivalent TeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.08 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent TeO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–14°. All Te–O bond lengths are 1.95 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+, one Mg2+, and one Te6+ atom.
DOI: 10.17188/1752168
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1752169
title: Materials Data on Sc13Os3Br16 by Materials Project

description: Sc13Os3Br16 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Sc13Os3Br16 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.70–3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.64 Å) and one longer (2.77 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.80–3.31 Å. In the third Sc site, Sc is bonded to two equivalent Os and four Br atoms to form distorted ScOs2Br4 octahedra that share corners with two equivalent ScBr6 octahedra, an edgeedge with one ScOs2Br4 octahedra, and faces with two equivalent ScOs2Br4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. Both Sc–Os bond lengths are 2.68 Å. There are a spread of Sc–Br bond distances ranging from 2.75–3.02 Å. In the fourth Sc site, Sc is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge and face-sharing ScOs2Br4 pentagonal pyramids. Both Sc–Os bond lengths are 2.76 Å. There are a spread of Sc–Br bond distances ranging from 2.80–2.84 Å. In the fifth Sc site, Sc is bonded to six Br atoms to form corner-sharing ScBr6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.69 Å) and four longer (2.73 Å) Sc–Br bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Os site, Os is bonded in a body-centered cubic geometry to eight Sc atoms. There are six inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Sc atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to four Sc atoms.
DOI: 10.17188/1752170
title: Materials Data on BeCo2B by Materials Project

description: BeCo2B crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeCo2B ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Co atoms. Both Be–Co bond lengths are 2.20 Å. Co is bonded in a linear geometry to one Be and one B atom. The Co–B bond length is 1.82 Å. B is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1752171
title: Materials Data on CsTm2Cl7 by Materials Project

description: CsTm2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.84 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.66–2.77 Å. In the second Tm3+ site, Tm3+ is bonded to seven Cl1- atoms to form a mixture of distorted edge and face-sharing TmCl7 pentagonal bipyramids. There are a spread of Tm–Cl bond distances ranging from 2.67–2.71 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Tm3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Cs1+ and two Tm3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+ and two Tm3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two Tm3+ atoms.
DOI: 10.17188/1752172
title: Materials Data on LaMg2 by Materials Project

description: Mg2La crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six Mg and six equivalent La atoms to form distorted MgLa6Mg6 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve MgLa6Mg6 cuboctahedra, edges with seven equivalent LaLa2Mg10 cuboctahedra, edges with eleven equivalent MgLa4Mg8 cuboctahedra, faces with six equivalent LaLa2Mg10 cuboctahedra, and faces with fourteen MgLa6Mg6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.38–3.48 Å. All Mg–La bond lengths are 3.43 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent La atoms to form distorted MgLa4Mg8 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve MgLa6Mg6 cuboctahedra, edges with three equivalent LaLa2Mg10 cuboctahedra, edges with fifteen MgLa6Mg6 cuboctahedra, faces with eight equivalent LaLa2Mg10 cuboctahedra, and faces with twelve MgLa6Mg6 cuboctahedra. There are two shorter (3.39 Å) and four longer (3.47 Å) Mg–Mg bond lengths. There are two shorter (3.45 Å) and two longer (3.50 Å) Mg–La bond lengths. La is bonded to ten Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve MgLa6Mg6 cuboctahedra, edges with eight equivalent LaLa2Mg10 cuboctahedra, edges with ten MgLa6Mg6 cuboctahedra, faces with six equivalent LaLa2Mg10 cuboctahedra, and faces with fourteen MgLa6Mg6 cuboctahedra. Both La–La bond lengths are 3.39 Å.