cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1674564
title: Materials Data on Na3Sc2(PO4)3 by Materials Project

description: Na3Sc2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.96 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.55 Å) Na–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.19 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Sc3+, and one P5+ atom.
DOI: 10.17188/1674565
title: Materials Data on Tb3Ni11Ge4 by Materials Project

description: Tb3Ni11Ge4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb is bonded in a 1-coordinate geometry to ten Ni and five Ge atoms. There are a spread of Tb–Ni bond distances ranging from 2.91–3.02 Å. There are one shorter (2.82 Å) and four longer (3.10 Å) Tb–Ge bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, six Ni, and three Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.82 Å. There are two shorter (2.60 Å) and one longer (2.64 Å) Ni–Ge bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Tb, eight Ni, and two equivalent Ge atoms. There are two shorter (2.52 Å) and two longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Ge bond lengths are 2.35 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb, six Ni, and three equivalent Ge atoms. All Ni–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent Ni atoms. In the second Ge site, Ge is bonded to four equivalent Tb and eight Ni atoms to form a mixture of distorted corner and face-sharing GeTb4Ni8 cuboctahedra.
DOI: 10.17188/1674566
title: Materials Data on ScAs2H4NO7 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: 10.17188/1674567
title: Materials Data on CaMg2 by Materials Project

description: Mg2Ca is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded to three equivalent Ca and nine Mg atoms to form distorted CaCa3Mg9 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with four equivalent CaCa3Mg9 cuboctahedra, edges with five equivalent MgCa5Mg7 cuboctahedra, faces with six equivalent CaCa3Mg9 cuboctahedra, and faces with eight equivalent MgCa5Mg7 cuboctahedra. There are two shorter (3.48 Å) and one longer (3.59 Å) Ca–Ca bond lengths. There are a spread of Ca–Mg bond distances ranging from 3.40–3.58 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five equivalent Ca and seven Mg atoms to form distorted MgCa5Mg7 cuboctahedra that share corners with six equivalent CaCa3Mg9 cuboctahedra, corners with six equivalent MgCa5Mg7 cuboctahedra, edges with five equivalent CaCa3Mg9 cuboctahedra, edges with six equivalent MgCa5Mg7 cuboctahedra, faces with five equivalent MgCa5Mg7 cuboctahedra, and faces with eight equivalent CaCa3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.20–3.48 Å. In the second Mg site, Mg is bonded in a 11-coordinate geometry to four equivalent Ca and seven Mg atoms. There are two shorter (3.12 Å) and two longer (3.48 Å) Mg–Mg bond lengths.
DOI: 10.17608/k6.auckland.12159468
title: Database for Perry & McGlone review of the PESNZ and NZJE

description: Database on publications in the PESNZ and NZJE as described in 'Networks and themes in the publications of the New Zealand Ecological Society over the last six decades' published in NZ J Ecology 45<br>
DOI: 10.17608/k6.auckland.12159468.v1
title: Database for Perry & McGlone review of the PESNZ and NZJE

description: Database on publications in the PESNZ and NZJE as described in 'Networks and themes in the publications of the New Zealand Ecological Society over the last six decades' published in NZ J Ecology 45<br>
DOI: 10.17188/1674568
title: Materials Data on TiCrAgS4 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: 10.17188/1674569
title: Materials Data on Zr4GeSb7 by Materials Project

description: Zr4GeSb7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.21 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.01–3.33 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 2.97–3.13 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb+2.86- atoms. There are a spread of Zr–Sb bond distances ranging from 3.00–3.32 Å. Ge4+ is bonded in a distorted rectangular see-saw-like geometry to four Sb+2.86- atoms. There are two shorter (2.82 Å) and two longer (3.06 Å) Ge–Sb bond lengths. There are seven inequivalent Sb+2.86- sites. In the first Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.86- site, Sb+2.86- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Sb+2.86- atoms. Both Sb–Sb bond lengths are 3.15 Å. In the fourth Sb+2.86- site, Sb+2.86- is bonded in a 7-coordinate geometry to five Zr4+ and two equivalent Ge4+ atoms. In the fifth Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the sixth Sb+2.86- site, Sb+2.86- is bonded in a 6-coordinate geometry to four Zr4+ and two equivalent Ge4+ atoms. In the seventh Sb+2.86- site, Sb+2.86- is bonded in a 8-coordinate geometry to four Zr4+ and four Sb+2.86- atoms.
DOI: 10.17188/1674570
title: Materials Data on LiV4(NiO6)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: 10.17188/1674571
title: Materials Data on Fe3Pt by Materials Project

description: Fe3Pt crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Fe and two equivalent Pt atoms. Both Fe–Fe bond lengths are 2.45 Å. Both Fe–Pt bond lengths are 2.64 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.62 Å. Pt is bonded in a 12-coordinate geometry to four equivalent Fe atoms.
DOI: 10.17188/1674572
title: Materials Data on AlSn3F15 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: 10.17188/1674573
title: Materials Data on NaLuTi2O6 by Materials Project

description: NaLuTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.67 Å. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.20–2.67 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–39°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Lu3+, and two equivalent Ti4+ atoms to form distorted corner-sharing ONaLuTi2 tetrahedra. In the second O2- site, O2- is bonded to one Na1+, one Lu3+, and two equivalent Ti4+ atoms to form distorted corner-sharing ONaLuTi2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Lu3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Lu3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1674574
title: Materials Data on V2MoIr by Materials Project

description: V2MoIr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2MoIr ribbons oriented in the (1, 0, 0) direction. V is bonded in a linear geometry to one Mo and one Ir atom. The V–Mo bond length is 2.23 Å. The V–Ir bond length is 2.26 Å. Mo is bonded in a linear geometry to two equivalent V atoms. Ir is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1674575
title: Materials Data on CaDyAl4 by Materials Project

description: CaDyAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to four equivalent Dy and twelve equivalent Al atoms. All Ca–Dy bond lengths are 3.43 Å. All Ca–Al bond lengths are 3.28 Å. Dy is bonded in a 12-coordinate geometry to four equivalent Ca and twelve equivalent Al atoms. All Dy–Al bond lengths are 3.28 Å. Al is bonded to three equivalent Ca, three equivalent Dy, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlCa3Dy3Al6 cuboctahedra. There are three shorter (2.79 Å) and three longer (2.81 Å) Al–Al bond lengths.
DOI: 10.17188/1674576
title: Materials Data on MgNb2Te4Cl10O 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: 10.17188/1674577
title: Materials Data on Ba3IrN3 by Materials Project

description: Ba3IrN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted corner and edge-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.88–3.00 Å. Ir3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ir–N bond lengths are 1.89 Å. N3- is bonded to five equivalent Ba2+ and one Ir3+ atom to form a mixture of distorted corner and edge-sharing NBa5Ir octahedra. The corner-sharing octahedra tilt angles range from 18–45°.
DOI: 10.17188/1674578
title: Materials Data on CaFeClO2 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: 10.17188/1674579
title: Materials Data on LaMg2H7Pd by Materials Project

description: LaMg2PdH7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.35 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 1.93–2.28 Å. La is bonded in a 12-coordinate geometry to twelve H atoms. There are a spread of La–H bond distances ranging from 2.33–2.86 Å. Pd is bonded in a distorted tetrahedral geometry to four H atoms. There are a spread of Pd–H bond distances ranging from 1.73–1.76 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a distorted water-like geometry to two Mg and two equivalent La atoms. In the second H site, H is bonded to two Mg and two equivalent La atoms to form distorted corner-sharing HLa2Mg2 tetrahedra. In the third H site, H is bonded in a 1-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the fourth H site, H is bonded in a distorted rectangular see-saw-like geometry to two Mg, one La, and one Pd atom. In the fifth H site, H is bonded in a 2-coordinate geometry to two equivalent Mg, one La, and one Pd atom. In the sixth H site, H is bonded in a 4-coordinate geometry to one Mg, two equivalent La, and one Pd atom. In the seventh H site, H is bonded in a distorted trigonal planar geometry to one Mg and two equivalent La atoms.
DOI: 10.17188/1674580
title: Materials Data on K2MoAs2O9 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: 10.17188/1674581
title: Materials Data on Rb2Ta2Si2O11 by Materials Project

description: Rb2Ta2Si2O11 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.50 Å. In the second Rb site, Rb is bonded in a 1-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.18 Å. In the third Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.47 Å. There are two inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ta–O bond distances ranging from 1.94–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Ta–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ta and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the fourth O site, O is bonded in a distorted linear geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Rb and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb and two Ta atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Rb, one Ta, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Rb, one Ta, and one Si atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ta and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Ta atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Rb and two equivalent Ta atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Rb and two Ta atoms.
DOI: 10.17188/1674582
title: Materials Data on Yb4Ge3Au5 by Materials Project

description: Yb4Au5Ge3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to seven Au and five Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.11–3.41 Å. There are four shorter (3.13 Å) and one longer (3.21 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to eight Au and four Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.05–3.48 Å. There are a spread of Yb–Ge bond distances ranging from 3.13–3.25 Å. In the third Yb site, Yb is bonded in a 12-coordinate geometry to nine Au and three Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.13–3.35 Å. There are one shorter (3.29 Å) and two longer (3.41 Å) Yb–Ge bond lengths. In the fourth Yb site, Yb is bonded in a 12-coordinate geometry to six Au and six Ge atoms. There are a spread of Yb–Au bond distances ranging from 3.02–3.20 Å. There are a spread of Yb–Ge bond distances ranging from 3.15–3.33 Å. There are five inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to six Yb, three Au, and one Ge atom. There are two shorter (2.78 Å) and one longer (2.79 Å) Au–Au bond lengths. The Au–Ge bond length is 2.83 Å. In the second Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. The Au–Au bond length is 3.15 Å. There are two shorter (2.63 Å) and one longer (2.67 Å) Au–Ge bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Yb, two Au, and two equivalent Ge atoms. The Au–Au bond length is 3.09 Å. Both Au–Ge bond lengths are 2.58 Å. In the fourth Au site, Au is bonded in a 1-coordinate geometry to six Yb, three Au, and one Ge atom. The Au–Ge bond length is 2.61 Å. In the fifth Au site, Au is bonded in a 10-coordinate geometry to six Yb, one Au, and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.65 Å) Au–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to six Yb, three Au, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to six Yb, three Au, and one Ge atom. In the third Ge site, Ge is bonded in a 10-coordinate geometry to six Yb and four Au atoms.
DOI: 10.17188/1674584
title: Materials Data on LiB3H8 by Materials Project

description: LiB3H8 crystallizes in the orthorhombic Ama2 space group. The structure is one-dimensional and consists of four LiB3H8 ribbons oriented in the (0, 0, 1) direction. Li1+ is bonded in a 4-coordinate geometry to four H1+ atoms. All Li–H bond lengths are 2.02 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.44 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.
DOI: 10.17188/1674585
title: Materials Data on Te(NO3)2 by Materials Project

description: Te(NO3)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Te(NO3)2 ribbons oriented in the (0, 1, 0) direction. N4+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.14 Å) and two longer (2.05 Å) N–O bond length. Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.89 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one N4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N4+ atom.