cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682629
title: Materials Data on LiVF5 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: 10.17188/1682630
title: Materials Data on Zn(NiO2)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: 10.17188/1682632
title: Materials Data on NaV13O18 by Materials Project

description: NaV13O18 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three sodium molecules and one V13O18 framework. In the V13O18 framework, there are three inequivalent V+2.69+ sites. In the first V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of V–O bond distances ranging from 2.05–2.24 Å. In the second V+2.69+ site, V+2.69+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of V–O bond distances ranging from 2.00–2.18 Å. In the third V+2.69+ site, V+2.69+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 15°. All V–O bond lengths are 2.15 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V+2.69+ atoms. In the second O2- site, O2- is bonded to five V+2.69+ atoms to form a mixture of edge and corner-sharing OV5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V+2.69+ atoms.
DOI: 10.17188/1682633
title: Materials Data on Al2O3 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: 10.17188/1682635
title: Materials Data on YbGdCd2 by Materials Project

description: YbGdCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.26 Å. Gd is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Gd–Cd bond lengths are 3.26 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Gd atoms.
DOI: 10.17188/1682636
title: Materials Data on LaCrCoO6 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: 10.17188/1682638
title: Materials Data on EuC6 by Materials Project

description: C6Eu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu2+ is bonded to twelve equivalent C+0.33- atoms to form edge-sharing EuC12 cuboctahedra. All Eu–C bond lengths are 2.78 Å. C+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Eu2+ and three equivalent C+0.33- atoms. All C–C bond lengths are 1.45 Å.
DOI: 10.17188/1682640
title: Materials Data on GaB2(PO6)2 by Materials Project

description: GaB2(PO6)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two GaB2(PO6)2 sheets oriented in the (1, 0, 0) direction. Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent BO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.01 Å. B is bonded to four O atoms to form BO4 tetrahedra that share a cornercorner with one GaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of B–O bond distances ranging from 1.42–1.48 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent GaO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one B atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ga and one P atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one B and one P atom.
DOI: 10.17188/1682642
title: Materials Data on Mg2Be3(NF6)2 by Materials Project

description: Mg2Be3F12N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mg2Be3F12 framework. In the Mg2Be3F12 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There is three shorter (1.99 Å) and three longer (2.00 Å) Mg–F bond length. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with six equivalent BeF4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.03 Å) Mg–F bond lengths. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share corners with four MgF6 octahedra. The corner-sharing octahedra tilt angles range from 12–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) Be–F bond length. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Be2+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Be2+ atom. In the third F1- site, F1- is bonded in a linear geometry to one Mg2+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Be2+ atom.
DOI: 10.17188/1682643
title: Materials Data on Ca2B8O15 by Materials Project

description: Ca2B8O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 1-coordinate geometry to one B and three O atoms. The Ca–B bond length is 1.88 Å. There are a spread of Ca–O bond distances ranging from 1.54–2.50 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to one B and six O atoms. The Ca–B bond length is 1.92 Å. There are a spread of Ca–O bond distances ranging from 2.13–2.77 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.26–1.63 Å. In the second B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 0.91–1.46 Å. In the third B site, B is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 0.97–1.42 Å. In the fourth B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.39–2.07 Å. In the fifth B site, B is bonded in a 2-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.13–1.81 Å. In the sixth B site, B is bonded in a 3-coordinate geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.81 Å. In the seventh B site, B is bonded in a 2-coordinate geometry to one Ca and four O atoms. There are a spread of B–O bond distances ranging from 1.14–2.18 Å. In the eighth B site, B is bonded in a 5-coordinate geometry to one Ca and four O atoms. There are a spread of B–O bond distances ranging from 1.55–2.09 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in an L-shaped geometry to one Ca and two B atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two B atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca and one B atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to two B atoms. In the ninth O site, O is bonded in a water-like geometry to two B atoms. In the tenth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one B atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to two B atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two B atoms.
DOI: 10.17188/1682645
title: Materials Data on ZrCuB by Materials Project

description: ZrBCu is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr2+ is bonded to four equivalent B3- atoms to form ZrB4 tetrahedra that share corners with four equivalent CuB4 tetrahedra, corners with twelve equivalent ZrB4 tetrahedra, and edges with six equivalent CuB4 tetrahedra. All Zr–B bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent B3- atoms to form CuB4 tetrahedra that share corners with four equivalent ZrB4 tetrahedra, corners with twelve equivalent CuB4 tetrahedra, and edges with six equivalent ZrB4 tetrahedra. All Cu–B bond lengths are 2.40 Å. B3- is bonded in a body-centered cubic geometry to four equivalent Zr2+ and four equivalent Cu1+ atoms.
DOI: 10.17188/1682646
title: Materials Data on PmY3 by Materials Project

description: PmY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded to twelve equivalent Y atoms to form PmY12 cuboctahedra that share corners with six equivalent PmY12 cuboctahedra, corners with twelve equivalent YPm4Y8 cuboctahedra, edges with eighteen equivalent YPm4Y8 cuboctahedra, faces with eight equivalent PmY12 cuboctahedra, and faces with twelve equivalent YPm4Y8 cuboctahedra. There are six shorter (3.59 Å) and six longer (3.66 Å) Pm–Y bond lengths. Y is bonded to four equivalent Pm and eight equivalent Y atoms to form YPm4Y8 cuboctahedra that share corners with four equivalent PmY12 cuboctahedra, corners with fourteen equivalent YPm4Y8 cuboctahedra, edges with six equivalent PmY12 cuboctahedra, edges with twelve equivalent YPm4Y8 cuboctahedra, faces with four equivalent PmY12 cuboctahedra, and faces with sixteen equivalent YPm4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.58–3.68 Å.
DOI: 10.17188/1682647
title: Materials Data on Ti3Mn2Co(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: 10.17188/1682649
title: Materials Data on NaPrTiO4 by Materials Project

description: NaPrTiO4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. There are one shorter (2.34 Å) and four longer (2.67 Å) Na–O bond lengths. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.72 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Pr3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five equivalent Pr3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°.
DOI: 10.17188/1682650
title: Materials Data on Rb2Mg by Materials Project

description: Rb2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Rb2Mg sheets oriented in the (1, 0, 0) direction. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 9-coordinate geometry to four equivalent Mg atoms. There are two shorter (4.28 Å) and two longer (4.30 Å) Rb–Mg bond lengths. In the second Rb site, Rb is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (4.01 Å) and two longer (4.04 Å) Rb–Mg bond lengths. Mg is bonded in a 9-coordinate geometry to eight Rb and one Mg atom. The Mg–Mg bond length is 3.18 Å.
DOI: 10.17188/1682651
title: Materials Data on CePrAl4 by Materials Project

description: PrCeAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Al atoms. All Pr–Ce bond lengths are 3.47 Å. All Pr–Al bond lengths are 3.32 Å. Ce is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Ce–Al bond lengths are 3.32 Å. Al is bonded to three equivalent Pr, three equivalent Ce, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlCe3Pr3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.84 Å) Al–Al bond lengths.
DOI: 10.17188/1682652
title: Materials Data on H4CSIN2 by Materials Project

description: C2N4H8S2II crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four hydriodic acid molecules and four C2N4H8S2I clusters. In each C2N4H8S2I cluster, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.72 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. S2- is bonded in a water-like geometry to one C4+ and one I1- atom. The S–I bond length is 2.64 Å. I1- is bonded in a linear geometry to two equivalent S2- atoms.
DOI: 10.17188/1682653
title: Materials Data on LaCo5H4 by Materials Project

description: LaCo5H4 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight H atoms. There are a spread of La–H bond distances ranging from 2.42–2.61 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are a spread of Co–Co bond distances ranging from 2.37–2.60 Å. In the second Co site, Co is bonded in a T-shaped geometry to two equivalent Co and three H atoms. There is two shorter (1.64 Å) and one longer (1.75 Å) Co–H bond length. In the third Co site, Co is bonded in a water-like geometry to two equivalent Co and two equivalent H atoms. Both Co–H bond lengths are 1.72 Å. There are two inequivalent H sites. In the first H site, H is bonded in a 3-coordinate geometry to two equivalent La and three Co atoms. In the second H site, H is bonded to two equivalent La and two equivalent Co atoms to form a mixture of edge and corner-sharing HLa2Co2 tetrahedra.
DOI: 10.17188/1682655
title: Materials Data on Mg2VMo3S8 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: 10.17188/1682656
title: Materials Data on ErMn2(Fe2Sn3)2 by Materials Project

description: ErMn2(Fe2Sn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to six Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. There are four shorter (3.51 Å) and two longer (3.52 Å) Er–Fe bond lengths. There are a spread of Er–Sn bond distances ranging from 3.03–3.14 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Fe and six Sn atoms. Both Mn–Fe bond lengths are 2.71 Å. There are a spread of Mn–Sn bond distances ranging from 2.72–2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mn and six Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, four equivalent Mn, two equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Mn and four Fe atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Mn, and four Fe atoms.
DOI: 10.17188/1682657
title: Materials Data on InFeNi by Materials Project

description: FeNiIn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 11-coordinate geometry to six equivalent Ni and five equivalent In atoms. All Fe–Ni bond lengths are 2.86 Å. There are three shorter (2.54 Å) and two longer (2.62 Å) Fe–In bond lengths. Ni is bonded in a 8-coordinate geometry to six equivalent Fe, two equivalent Ni, and six equivalent In atoms. Both Ni–Ni bond lengths are 2.62 Å. All Ni–In bond lengths are 2.86 Å. In is bonded in a 11-coordinate geometry to five equivalent Fe and six equivalent Ni atoms.
DOI: 10.17188/1682658
title: Materials Data on CS4N4ClO2 by Materials Project

description: CON4S4OCl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formaldehyde molecules and four N4S4OCl clusters. In each N4S4OCl cluster, there are four inequivalent N+2.50+ sites. In the first N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the second N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.63 Å) N–S bond length. In the third N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. In the fourth N+2.50+ site, N+2.50+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two N+2.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+2.50+, one O2-, and one Cl1- atom. The S–O bond length is 1.44 Å. The S–Cl bond length is 2.09 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one S2- atom.