cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726845
title: Materials Data on RbBeN3 by Materials Project

description: RbBeN3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N1- atoms. There are a spread of Rb–N bond distances ranging from 2.94–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight N1- atoms. There are a spread of Rb–N bond distances ranging from 2.88–3.49 Å. There are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a trigonal planar geometry to three N1- atoms. There is two shorter (1.63 Å) and one longer (1.65 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded in a 1-coordinate geometry to three N1- atoms. There are a spread of Be–N bond distances ranging from 1.48–1.74 Å. There are six inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to two Rb1+ and one Be2+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one Rb1+, one Be2+, and one N1- atom. The N–N bond length is 1.17 Å. In the third N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Be2+ atom. In the fourth N1- site, N1- is bonded in a 4-coordinate geometry to two Rb1+, one Be2+, and one N1- atom. In the fifth N1- site, N1- is bonded in a single-bond geometry to three Rb1+ and one Be2+ atom. In the sixth N1- site, N1- is bonded in a distorted single-bond geometry to three Rb1+ and one Be2+ atom.
DOI: 10.17188/1726846
title: Materials Data on Li4Fe2Ni3Sb3O16 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: 10.17188/1726847
title: Materials Data on YMg2 by Materials Project

description: Mg2Y is beta-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent Y atoms to form MgY5Mg7 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve equivalent MgY5Mg7 cuboctahedra, edges with four equivalent YY2Mg10 cuboctahedra, edges with fourteen equivalent MgY5Mg7 cuboctahedra, faces with eight equivalent YY2Mg10 cuboctahedra, and faces with twelve equivalent MgY5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.27–3.41 Å. There are a spread of Mg–Y bond distances ranging from 3.26–3.43 Å. Y is bonded to ten equivalent Mg and two equivalent Y atoms to form YY2Mg10 cuboctahedra that share corners with six equivalent YY2Mg10 cuboctahedra, corners with twelve equivalent MgY5Mg7 cuboctahedra, edges with eight equivalent MgY5Mg7 cuboctahedra, edges with ten equivalent YY2Mg10 cuboctahedra, faces with four equivalent YY2Mg10 cuboctahedra, and faces with sixteen equivalent MgY5Mg7 cuboctahedra. Both Y–Y bond lengths are 3.41 Å.
DOI: 10.17188/1726848
title: Materials Data on ErGaNi by Materials Project

description: ErNiGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent Ga atoms. There are a spread of Er–Ni bond distances ranging from 2.83–3.02 Å. There are a spread of Er–Ga bond distances ranging from 3.00–3.13 Å. Ni is bonded in a 9-coordinate geometry to five equivalent Er, one Ni, and three equivalent Ga atoms. The Ni–Ni bond length is 2.54 Å. There are two shorter (2.45 Å) and one longer (2.58 Å) Ni–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.73 Å.
DOI: 10.17188/1726849
title: Materials Data on Tm5B2(O2F3)3 by Materials Project

description: Tm5B2(O2F3)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.32–2.55 Å. There are a spread of Tm–F bond distances ranging from 2.17–2.39 Å. In the second Tm3+ site, Tm3+ is bonded in a 8-coordinate geometry to three O2- and five F1- atoms. There are a spread of Tm–O bond distances ranging from 2.28–2.39 Å. There are a spread of Tm–F bond distances ranging from 2.20–2.49 Å. In the third Tm3+ site, Tm3+ is bonded in a 9-coordinate geometry to four O2- and five F1- atoms. There are two shorter (2.30 Å) and two longer (2.35 Å) Tm–O bond lengths. There are a spread of Tm–F bond distances ranging from 2.24–2.63 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Tm3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to three Tm3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Tm3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1726850
title: Materials Data on KNa2MoF6 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: 10.17188/1726851
title: Materials Data on CaTiSn(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: 10.17188/1726852
title: Materials Data on Ta3Si6N11 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: 10.17188/1726853
title: Materials Data on Ba3(AlP2)2 by Materials Project

description: Ba3Al2P4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six P3- atoms to form distorted BaP6 pentagonal pyramids that share corners with four equivalent BaP6 octahedra, corners with four equivalent BaP6 pentagonal pyramids, corners with six equivalent AlP4 tetrahedra, edges with two equivalent BaP6 octahedra, edges with three equivalent BaP6 pentagonal pyramids, edges with three equivalent AlP4 tetrahedra, and a faceface with one BaP6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–88°. There are a spread of Ba–P bond distances ranging from 3.17–3.56 Å. In the second Ba2+ site, Ba2+ is bonded to six P3- atoms to form BaP6 octahedra that share corners with eight equivalent BaP6 pentagonal pyramids, corners with eight equivalent AlP4 tetrahedra, edges with four equivalent BaP6 pentagonal pyramids, edges with two equivalent AlP4 tetrahedra, and faces with two equivalent BaP6 octahedra. There are a spread of Ba–P bond distances ranging from 3.19–3.43 Å. Al3+ is bonded to four P3- atoms to form AlP4 tetrahedra that share corners with four equivalent BaP6 octahedra, corners with six equivalent BaP6 pentagonal pyramids, an edgeedge with one BaP6 octahedra, edges with three equivalent BaP6 pentagonal pyramids, and edges with two equivalent AlP4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–64°. There are a spread of Al–P bond distances ranging from 2.39–2.47 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the third P3- site, P3- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1726854
title: Materials Data on Ni5Ge3 by Materials Project

description: Ni5Ge3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.66 Å. There are a spread of Ni–Ge bond distances ranging from 2.42–2.92 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.69 Å. There are a spread of Ni–Ge bond distances ranging from 2.40–2.83 Å. In the third Ni site, Ni is bonded to six Ni and six Ge atoms to form a mixture of distorted edge and corner-sharing NiNi6Ge6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.54–2.58 Å. There are a spread of Ni–Ge bond distances ranging from 2.46–2.85 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.35–2.62 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.34–2.55 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to nine Ni atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to nine Ni atoms.
DOI: 10.17188/1726856
title: Materials Data on Li6V(SiO4)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: 10.17188/1726857
title: Materials Data on Rb3SmF6 by Materials Project

description: Rb3SmF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent SmF6 octahedra. All Rb–F bond lengths are 3.49 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent SmF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.68 Å. Sm3+ is bonded to six equivalent F1- atoms to form SmF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–F bond lengths are 2.25 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Sm3+ atom.
DOI: 10.17188/1726858
title: Materials Data on Li6Mn5Fe(BO3)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: 10.17188/1726859
title: Materials Data on MnSbRh2 by Materials Project

description: Rh2MnSb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.60 Å. Rh is bonded in a 8-coordinate geometry to four equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.89 Å. Sb is bonded to eight equivalent Rh atoms to form a mixture of distorted face and edge-sharing SbRh8 cuboctahedra.
DOI: 10.17188/1726860
title: Materials Data on Tb3Ge4 by Materials Project

description: Tb3Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.99–3.11 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.93–3.19 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Ge atoms. There are one shorter (2.62 Å) and two longer (2.88 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms.
DOI: 10.17188/1726861
title: Materials Data on TlSbSe2 by Materials Project

description: TlSbSe2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are four shorter (3.15 Å) and two longer (3.74 Å) Tl–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are one shorter (2.53 Å) and four longer (2.98 Å) Sb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Tl1+ and four equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Sb3+ atom.
DOI: 10.17188/1726862
title: Materials Data on CsHo(MoO4)2 by Materials Project

description: CsHo(MoO4)2 crystallizes in the orthorhombic Pccm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (3.18 Å) and four longer (3.44 Å) Cs–O bond lengths. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.28 Å) and four longer (2.49 Å) Ho–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ho3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom.
DOI: 10.17188/1726863
title: Materials Data on MnCuAu2 by Materials Project

description: MnAu2Cu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two MnAu2Cu ribbons oriented in the (1, 0, 0) direction. Mn is bonded in a linear geometry to two equivalent Au atoms. Both Mn–Au bond lengths are 2.45 Å. Au is bonded in a linear geometry to one Mn and one Cu atom. The Au–Cu bond length is 2.44 Å. Cu is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1726864
title: Materials Data on Li6V3P8O29 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: 10.17188/1726865
title: Materials Data on Tb2Fe2Si2C by Materials Project

description: Tb2Fe2Si2C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb3+ is bonded in a 1-coordinate geometry to five equivalent Si4- and one C4- atom. There are a spread of Tb–Si bond distances ranging from 2.82–3.53 Å. The Tb–C bond length is 2.48 Å. Fe3+ is bonded in a distorted single-bond geometry to three equivalent Si4- and one C4- atom. There are one shorter (2.43 Å) and two longer (2.44 Å) Fe–Si bond lengths. The Fe–C bond length is 1.82 Å. Si4- is bonded in a 11-coordinate geometry to five equivalent Tb3+, three equivalent Fe3+, one Si4-, and two equivalent C4- atoms. The Si–Si bond length is 2.42 Å. Both Si–C bond lengths are 2.55 Å. C4- is bonded in a distorted square co-planar geometry to two equivalent Tb3+, two equivalent Fe3+, and four equivalent Si4- atoms.
DOI: 10.17188/1726866
title: Materials Data on Ca6Al6Si3(HO12)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: 10.17188/1726867
title: Materials Data on Li4Cr3CoO8 by Materials Project

description: Li4Cr3CoO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.15 Å) and two longer (2.18 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.16 Å) and two longer (2.17 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.15 Å) and four longer (2.16 Å) Li–O bond lengths. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are four shorter (2.03 Å) and two longer (2.06 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Cr3+, and one Co3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six equivalent OLi3Cr3 octahedra and edges with twelve OLi3Cr2Co octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1726868
title: Materials Data on Ce2Fe17H3 by Materials Project

description: Ce2Fe17H3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a distorted trigonal planar geometry to four Fe and three equivalent H atoms. There are one shorter (3.01 Å) and three longer (3.28 Å) Ce–Fe bond lengths. All Ce–H bond lengths are 2.49 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with four equivalent FeCe2Fe10 cuboctahedra, corners with two equivalent HCe2Fe4 octahedra, faces with four equivalent FeCe2Fe10 cuboctahedra, and faces with four equivalent HCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Fe–Fe bond distances ranging from 2.41–2.63 Å. In the second Fe site, Fe is bonded in a single-bond geometry to four Fe and one H atom. Both Fe–Fe bond lengths are 2.71 Å. The Fe–H bond length is 1.86 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe and one H atom. The Fe–Fe bond length is 2.66 Å. The Fe–H bond length is 1.91 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.35 Å. H is bonded to two equivalent Ce and four Fe atoms to form HCe2Fe4 octahedra that share corners with two equivalent FeCe2Fe10 cuboctahedra, corners with four equivalent HCe2Fe4 octahedra, and faces with four equivalent FeCe2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1726869
title: Materials Data on UO4 by Materials Project

description: UO4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two UO4 sheets oriented in the (0, 0, 1) direction. U is bonded to six O atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of U–O bond distances ranging from 1.83–2.13 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms.