cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718806
title: Materials Data on CsZrOF5 by Materials Project

description: CsZrOF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs is bonded in a 11-coordinate geometry to one O and ten F atoms. The Cs–O bond length is 3.46 Å. There are a spread of Cs–F bond distances ranging from 3.04–3.68 Å. Zr is bonded in a 8-coordinate geometry to one O and seven F atoms. The Zr–O bond length is 2.28 Å. There are a spread of Zr–F bond distances ranging from 2.03–2.29 Å. O is bonded in a single-bond geometry to one Cs and one Zr atom. There are five inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two equivalent Cs and one Zr atom. In the second F site, F is bonded in a distorted single-bond geometry to two equivalent Cs and one Zr atom. In the third F site, F is bonded in a distorted trigonal non-coplanar geometry to one Cs and two equivalent Zr atoms. In the fourth F site, F is bonded in a distorted single-bond geometry to three equivalent Cs and one Zr atom. In the fifth F site, F is bonded in a distorted water-like geometry to two equivalent Cs and two equivalent Zr atoms.
DOI: 10.17188/1718807
title: Materials Data on Na3Yb by Materials Project

description: Na3Yb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to eight equivalent Na and four equivalent Yb atoms to form distorted NaNa8Yb4 cuboctahedra that share corners with four equivalent YbNa12 cuboctahedra, corners with fourteen equivalent NaNa8Yb4 cuboctahedra, edges with six equivalent YbNa12 cuboctahedra, edges with twelve equivalent NaNa8Yb4 cuboctahedra, faces with four equivalent YbNa12 cuboctahedra, and faces with sixteen equivalent NaNa8Yb4 cuboctahedra. There are a spread of Na–Na bond distances ranging from 3.71–3.97 Å. There are two shorter (3.79 Å) and two longer (3.85 Å) Na–Yb bond lengths. Yb is bonded to twelve equivalent Na atoms to form YbNa12 cuboctahedra that share corners with six equivalent YbNa12 cuboctahedra, corners with twelve equivalent NaNa8Yb4 cuboctahedra, edges with eighteen equivalent NaNa8Yb4 cuboctahedra, faces with eight equivalent YbNa12 cuboctahedra, and faces with twelve equivalent NaNa8Yb4 cuboctahedra.
DOI: 10.17188/1718808
title: Materials Data on Pb3O by Materials Project

description: OPb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is zero-dimensional and consists of three lead molecules and one water molecule.
DOI: 10.17188/1718809
title: Materials Data on Fe10O9F11 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: 10.17188/1718810
title: Materials Data on Sm2SbO2 by Materials Project

description: Sm2SbO2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm3+ is bonded in a 4-coordinate geometry to four equivalent Sb2- and four equivalent O2- atoms. There are two shorter (3.57 Å) and two longer (3.59 Å) Sm–Sb bond lengths. There are one shorter (2.29 Å) and three longer (2.30 Å) Sm–O bond lengths. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Sm3+ atoms. O2- is bonded to four equivalent Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra.
DOI: 10.17188/1718813
title: Materials Data on NaMnPCO7 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: 10.17188/1718814
title: Materials Data on TiV3O8 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: 10.17188/1718815
title: Materials Data on Li4Co13O28 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: 10.17188/1718816
title: Materials Data on YZn2Pd by Materials Project

description: YPdZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YPdZn2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 3.08 Å. Pd is bonded in a linear geometry to two equivalent Zn atoms. Both Pd–Zn bond lengths are 2.41 Å. Zn is bonded in a linear geometry to one Y and one Pd atom.
DOI: 10.17188/1718817
title: Materials Data on Tm3AlNi8 by Materials Project

description: Tm3Ni8Al crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Tm–Ni bond distances ranging from 2.85–3.03 Å. In the second Tm site, Tm is bonded in a 6-coordinate geometry to fifteen Ni and three equivalent Al atoms. There are three shorter (2.89 Å) and twelve longer (3.19 Å) Tm–Ni bond lengths. All Tm–Al bond lengths are 2.89 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Tm, six Ni, and one Al atom to form distorted NiTm5AlNi6 cuboctahedra that share corners with two equivalent AlTm3Ni9 cuboctahedra, corners with nineteen NiTm5AlNi6 cuboctahedra, edges with eight equivalent NiTm5AlNi6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with seventeen NiTm5AlNi6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.45–2.52 Å. The Ni–Al bond length is 2.44 Å. In the second Ni site, Ni is bonded to three equivalent Tm, six equivalent Ni, and three equivalent Al atoms to form NiTm3Al3Ni6 cuboctahedra that share corners with three equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent NiTm3Al3Ni6 cuboctahedra, faces with three equivalent AlTm3Ni9 cuboctahedra, and faces with twenty NiTm5AlNi6 cuboctahedra. All Ni–Al bond lengths are 2.89 Å. In the third Ni site, Ni is bonded to six equivalent Tm and six equivalent Ni atoms to form NiTm6Ni6 cuboctahedra that share corners with six equivalent AlTm3Ni9 cuboctahedra, corners with twelve equivalent NiTm5AlNi6 cuboctahedra, edges with six equivalent NiTm6Ni6 cuboctahedra, and faces with twenty NiTm5AlNi6 cuboctahedra. Al is bonded to three equivalent Tm and nine Ni atoms to form distorted AlTm3Ni9 cuboctahedra that share corners with twenty-one NiTm5AlNi6 cuboctahedra, edges with six equivalent AlTm3Ni9 cuboctahedra, and faces with twenty-one NiTm5AlNi6 cuboctahedra.
DOI: 10.17188/1718818
title: Materials Data on CuPb2(BrO)2 by Materials Project

description: CuPb2(OBr)2 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Cu2+ is bonded to five Br1- atoms to form a mixture of corner and edge-sharing CuBr5 square pyramids. There are a spread of Cu–Br bond distances ranging from 2.39–2.81 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Br1- atom. All Pb–O bond lengths are 2.32 Å. The Pb–Br bond length is 3.53 Å. O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Pb2+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Cu2+ and one Pb2+ atom.
DOI: 10.17188/1718819
title: Materials Data on Os2C3 by Materials Project

description: Os2C3 crystallizes in the tetragonal P-4c2 space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded in a 6-coordinate geometry to six C+1.33+ atoms. There are two shorter (2.03 Å) and four longer (2.19 Å) Os–C bond lengths. In the second Os2- site, Os2- is bonded in a 8-coordinate geometry to eight C+1.33+ atoms. There are four shorter (2.16 Å) and four longer (2.31 Å) Os–C bond lengths. In the third Os2- site, Os2- is bonded in a distorted octahedral geometry to six C+1.33+ atoms. There are four shorter (2.07 Å) and two longer (2.36 Å) Os–C bond lengths. There are two inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 4-coordinate geometry to four Os2- atoms. In the second C+1.33+ site, C+1.33+ is bonded in a distorted pentagonal planar geometry to five Os2- atoms.
DOI: 10.17188/1718820
title: Materials Data on VZnCo2 by Materials Project

description: VCo2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All V–Co bond lengths are 2.48 Å. Co is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Zn atoms. All Co–Zn bond lengths are 2.48 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Co atoms.
DOI: 10.17188/1718822
title: Materials Data on HfTi4(PbO3)5 by Materials Project

description: HfTi4(PbO3)5 is Pb(Zr_(1-x)Ti_x)O3-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Hf4+ is bonded to six O2- atoms to form distorted corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Hf–O bond distances ranging from 1.98–2.35 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.02 Å. In the second Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.02 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.87 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.86 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.86 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and four Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Hf4+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Hf4+, one Ti4+, and two equivalent Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1718823
title: Materials Data on Na3(PO3)4 by Materials Project

description: Na3(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with seven PO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the second 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 2.33–2.79 Å. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with three NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–69°. There is two shorter (1.49 Å) and two longer (1.64 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three NaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Na and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two P atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one P atom. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to three Na and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Na and one P atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two P atoms.
DOI: 10.17188/1718824
title: Materials Data on NbCoSn by Materials Project

description: NbCoSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to four equivalent Co and six equivalent Sn atoms. All Nb–Co bond lengths are 2.59 Å. All Nb–Sn bond lengths are 2.99 Å. Co is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sn atoms. All Co–Sn bond lengths are 2.59 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Nb and four equivalent Co atoms.
DOI: 10.17188/1718825
title: Materials Data on NaIn(IO3)4 by Materials Project

description: NaIn(IO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two NaIn(IO3)4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with two equivalent InO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.51 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share edges with two equivalent NaO6 octahedra. There are a spread of In–O bond distances ranging from 2.16–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one In3+, and one I5+ atom. The O–I bond length is 1.87 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+ and one I5+ atom. The O–I bond length is 1.86 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms.
DOI: 10.17188/1718826
title: Materials Data on LaMoI4O15 by Materials Project

description: LaMoO15I4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.76–2.24 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.88 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one La and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Mo and one I atom. The O–I bond length is 1.86 Å. In the eighth O site, O is bonded in a bent 150 degrees geometry to one La and one I atom. The O–I bond length is 1.81 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.84 Å. In the tenth O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the eleventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one La and one I atom. The O–I bond length is 1.83 Å. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Mo and one I atom. The O–I bond length is 2.47 Å. In the fourteenth O site, O is bonded in a distorted linear geometry to one La and one Mo atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Mo atom. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 4-coordinate geometry to three O atoms. In the fourth I site, I is bonded in a distorted see-saw-like geometry to four O atoms.
DOI: 10.17188/1718827
title: Materials Data on Cr(PO3)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: 10.17188/1718828
title: Materials Data on Tb(Al2Cr)4 by Materials Project

description: Tb(CrAl2)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to eight equivalent Cr and twelve Al atoms. All Tb–Cr bond lengths are 3.40 Å. There are four shorter (3.00 Å) and eight longer (3.22 Å) Tb–Al bond lengths. Cr is bonded to two equivalent Tb, two equivalent Cr, and eight Al atoms to form distorted CrTb2Al8Cr2 cuboctahedra that share corners with eight equivalent AlTb2Al6Cr4 cuboctahedra, corners with ten equivalent CrTb2Al8Cr2 cuboctahedra, edges with four equivalent CrTb2Al8Cr2 cuboctahedra, edges with four equivalent AlTb2Al6Cr4 cuboctahedra, faces with six equivalent CrTb2Al8Cr2 cuboctahedra, and faces with eight equivalent AlTb2Al6Cr4 cuboctahedra. Both Cr–Cr bond lengths are 2.53 Å. There are four shorter (2.57 Å) and four longer (2.68 Å) Cr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Tb, four equivalent Cr, and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.92 Å. In the second Al site, Al is bonded to two equivalent Tb, four equivalent Cr, and six Al atoms to form distorted AlTb2Al6Cr4 cuboctahedra that share corners with eight equivalent CrTb2Al8Cr2 cuboctahedra, corners with ten equivalent AlTb2Al6Cr4 cuboctahedra, edges with three equivalent AlTb2Al6Cr4 cuboctahedra, edges with four equivalent CrTb2Al8Cr2 cuboctahedra, faces with seven equivalent AlTb2Al6Cr4 cuboctahedra, and faces with eight equivalent CrTb2Al8Cr2 cuboctahedra. Both Al–Al bond lengths are 2.82 Å.
DOI: 10.17188/1718829
title: Materials Data on Ca4SN4 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: 10.17188/1718830
title: Materials Data on Mg2Ga by Materials Project

description: Mg2Ga crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to five equivalent Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.92–3.07 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Ga atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Mg–Ga bond lengths. Ga is bonded in a 9-coordinate geometry to nine Mg atoms.