cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1301366
title: Materials Data on Li2Fe(Si2O5)2 by Materials Project

description: Li2Fe(Si2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.23–2.86 Å. In the second Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.65 Å) Li–O bond length. Fe2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.12 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.32–1.67 Å. In the second Si4+ site, Si4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–2.14 Å. In the third Si4+ site, Si4+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.30–2.28 Å. In the fourth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.42–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one Fe2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Fe2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1301367
title: Materials Data on Li6V2B4SO16 by Materials Project

description: Li6V2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–80°. There are a spread of Li–O bond distances ranging from 2.11–2.42 Å. V5+ is bonded to six equivalent O2- atoms to form VO6 octahedra that share edges with six equivalent LiO6 octahedra. All V–O bond lengths are 1.96 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S4+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent LiO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one V5+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one S4+ atom to form distorted edge-sharing OLi3S trigonal pyramids.
DOI: 10.17188/1301368
title: Materials Data on Li2Mn2Si2O7 by Materials Project

description: Li2Mn2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.52 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form distorted MnO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent MnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Mn2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Mn2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Mn2+, and one Si4+ atom to form corner-sharing OLi2MnSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Mn2+, and one Si4+ atom to form distorted corner-sharing OLiMn2Si tetrahedra.
DOI: 10.17188/1301369
title: Materials Data on RbFeO2 by Materials Project

description: RbFeO2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve equivalent O2- atoms. All Rb–O bond lengths are 3.59 Å. Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. O2- is bonded in a linear geometry to six equivalent Rb1+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1301370
title: Materials Data on Li2NiBiO4 (SG:119) 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: 10.17188/1301371
title: Materials Data on Li4NbFe5O12 (SG:12) 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: 10.17188/1301372
title: Materials Data on NaSiSbCO7 by Materials Project

description: NaSiCSbO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.95 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.36 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one Sb5+ atom.
DOI: 10.17188/1301374
title: Materials Data on Li2CuNiO4 by Materials Project

description: Li2NiCuO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Li–O bond distances ranging from 2.03–2.56 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Li–O bond distances ranging from 2.03–2.27 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent CuO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–18°. There are a spread of Ni–O bond distances ranging from 1.91–2.12 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CuO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are four shorter (1.87 Å) and two longer (2.52 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Ni4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ni4+, and two equivalent Cu2+ atoms.
DOI: 10.17188/1301375
title: Materials Data on MnO2 (SG:166) 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: 10.17188/1301376
title: Materials Data on Rb2UO4 by Materials Project

description: Rb2UO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.11 Å. U6+ is bonded to six O2- atoms to form corner-sharing UO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.19 Å) U–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent U6+ atoms.
DOI: 10.17188/1301377
title: Materials Data on Cd(FeO2)2 by Materials Project

description: CdFe2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.09 Å. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.39–2.65 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Fe3+ and two equivalent Cd2+ atoms to form distorted edge-sharing OCd2Fe3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Fe3+ and two equivalent Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Fe3+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1301378
title: Materials Data on NaLi5Fe2P2(CO7)2 (SG:4) 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: 10.17188/1301379
title: Materials Data on Li2VAsCO7 (SG:11) 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: 10.17188/1301380
title: Materials Data on NaSnAsCO7 by Materials Project

description: NaSnCAsO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.68 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.35 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Sn4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one As5+ atom.
DOI: 10.17188/1301381
title: Materials Data on La2Zn2O5 by Materials Project

description: La2Zn2O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.97 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are four shorter (2.03 Å) and two longer (2.30 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Zn–O bond distances ranging from 1.95–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two equivalent Zn2+ atoms to form corner-sharing OLa2Zn2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1301382
title: Materials Data on Ho2(SeO4)3 by Materials Project

description: Ho2(SeO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.54 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.71 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ho3+ and one Se6+ atom.
DOI: 10.17188/1301383
title: Materials Data on Zn(NO3)2 by Materials Project

description: Zn(NO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Zn–O bond lengths are 2.16 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.26 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one N5+ atom.
DOI: 10.17188/1301385
title: Materials Data on Al2CO by Materials Project

description: Al2OC is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to two equivalent C4- and two equivalent O2- atoms to form corner-sharing AlC2O2 tetrahedra. Both Al–C bond lengths are 1.94 Å. There is one shorter (1.97 Å) and one longer (2.02 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to two equivalent C4- and two equivalent O2- atoms to form corner-sharing AlC2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.92 Å) Al–C bond length. There is one shorter (1.95 Å) and one longer (1.96 Å) Al–O bond length. C4- is bonded to four Al3+ atoms to form CAl4 tetrahedra that share corners with four equivalent CAl4 tetrahedra and corners with eight equivalent OAl4 tetrahedra. O2- is bonded to four Al3+ atoms to form OAl4 tetrahedra that share corners with four equivalent OAl4 tetrahedra and corners with eight equivalent CAl4 tetrahedra.
DOI: 10.17188/1301386
title: Materials Data on Na2SnBAsO7 by Materials Project

description: Na2BSnAsO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.77 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.32–1.45 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one B3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one B3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sn4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Sn4+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one As5+ atom.
DOI: 10.17188/1301387
title: Materials Data on Ho2(WO4)3 by Materials Project

description: Ho2W3O12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.29–2.46 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.78–2.15 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.85 Å) W–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one W6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+ and two equivalent W6+ atoms.