cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270739
title: Materials Data on BaCrF6 by Materials Project

description: BaCrF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent CrF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent CrF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.84 Å) and six longer (2.93 Å) Ba–F bond lengths. Cr4+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Cr–F bond lengths are 1.87 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Cr4+ atom.
DOI: 10.17188/1270740
title: Materials Data on Na2Te4MoO12 (SG:15) 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: 10.17188/1270741
title: Materials Data on K3Cr2(PS4)3 by Materials Project

description: K3Cr2P3S12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.59 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.49 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two K1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SK2CrP trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded to two K1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SK2CrP trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cr3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Cr3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom.
DOI: 10.17188/1270742
title: Materials Data on NaIO3 by Materials Project

description: NaIO3 crystallizes in the orthorhombic Pna2_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 2.42–2.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one I5+ atom. The O–I bond length is 1.83 Å. I5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.
DOI: 10.17188/1270743
title: Materials Data on La2Fe2Se2O3 (SG:139) 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: 10.17188/1270744
title: Materials Data on Rb2U3(IO5)4 by Materials Project

description: Rb2U3(O5I)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.23 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO6 octahedra, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of U–O bond distances ranging from 1.83–2.45 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.83–2.50 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.38 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two U6+ and one I5+ atom. The O–I bond length is 1.89 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+ and one I5+ atom. The O–I bond length is 1.80 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1270745
title: Materials Data on La4S3NCl3 by Materials Project

description: La4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The La–N bond length is 2.31 Å. There are two shorter (2.94 Å) and two longer (3.26 Å) La–S bond lengths. There are one shorter (2.98 Å) and two longer (3.01 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The La–N bond length is 2.43 Å. All La–S bond lengths are 2.88 Å. All La–Cl bond lengths are 3.34 Å. N3- is bonded in a tetrahedral geometry to four La3+ atoms. S2- is bonded in a 5-coordinate geometry to five La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1270746
title: Materials Data on AgTeO3 by Materials Project

description: AgTeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.97 Å. In the second Ag2+ site, Ag2+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.34–2.62 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–2.36 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag2+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ag2+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ag2+ and two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag2+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag2+ and two Te4+ atoms.
DOI: 10.17188/1270747
title: Materials Data on Ni2Hg2SF6 (SG:227) 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: 10.17188/1270748
title: Materials Data on K2Li4UO6 by Materials Project

description: K2Li4UO6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All K–O bond lengths are 2.58 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share faces with two equivalent UO6 octahedra. All Li–O bond lengths are 2.41 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Li–O bond lengths are 2.13 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share faces with two equivalent LiO6 octahedra. All U–O bond lengths are 2.09 Å. O2- is bonded to one K1+, three Li1+, and one U6+ atom to form a mixture of distorted edge and corner-sharing OKLi3U trigonal bipyramids.
DOI: 10.17188/1270749
title: Materials Data on Bi2PdO4 by Materials Project

description: PdBi2O4 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.04 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.24 Å) and two longer (2.26 Å) Bi–O bond lengths. O2- is bonded in a 3-coordinate geometry to one Pd2+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1270750
title: Materials Data on OsXe(O2F3)2 by Materials Project

description: XeOF4OsO3F2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one OsO3F2 cluster and two XeOF4 clusters. In the OsO3F2 cluster, Os is bonded in a 6-coordinate geometry to three O and three F atoms. All Os–O bond lengths are 1.71 Å. There are a spread of Os–F bond distances ranging from 1.96–2.16 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Os atom. In the second O site, O is bonded in a single-bond geometry to one Os atom. In the third O site, O is bonded in a single-bond geometry to one Os atom. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to two equivalent Os atoms. In the second F site, F is bonded in a single-bond geometry to one Os atom. In each XeOF4 cluster, Xe is bonded in a square pyramidal geometry to one O and four F atoms. The Xe–O bond length is 1.83 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Xe–F bond lengths. O is bonded in a single-bond geometry to one Xe atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1270751
title: Materials Data on RbBa4Sb3O by Materials Project

description: RbBa4Sb3O crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded to six Sb+2.33- atoms to form corner-sharing RbSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. There are four shorter (3.65 Å) and two longer (4.19 Å) Rb–Sb bond lengths. Ba2+ is bonded in a single-bond geometry to five Sb+2.33- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.92 Å. The Ba–O bond length is 2.57 Å. There are two inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to two equivalent Rb1+, six equivalent Ba2+, and one Sb+2.33- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 10-coordinate geometry to two equivalent Rb1+ and eight equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.
DOI: 10.17188/1270752
title: Materials Data on K3Sb7(SO3)3 by Materials Project

description: K3Sb7(SO3)3 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. K1+ is bonded to one S2- and six O2- atoms to form distorted corner-sharing KSO6 hexagonal pyramids. The K–S bond length is 3.22 Å. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.03 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. In the third Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.45 Å. S2- is bonded in a 2-coordinate geometry to one K1+ and one Sb3+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb3+ atoms. In the second O2- site, O2- is bonded to two equivalent K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing OK2Sb2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent K1+ and two Sb3+ atoms to form a mixture of distorted corner and edge-sharing OK2Sb2 tetrahedra.
DOI: 10.17188/1270753
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing SiO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1270754
title: Materials Data on Ba21Ge2O5 by Materials Project

description: Ba21Ge2O5 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Ba, one Ge, and one O atom. There are two shorter (4.69 Å) and one longer (4.89 Å) Ba–Ba bond lengths. The Ba–Ge bond length is 3.95 Å. The Ba–O bond length is 2.72 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to two equivalent Ge and three O atoms. Both Ba–Ge bond lengths are 3.77 Å. There are one shorter (2.69 Å) and two longer (2.86 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to sixteen Ba atoms. All Ba–Ba bond lengths are 4.61 Å. In the fourth Ba site, Ba is bonded in a 2-coordinate geometry to fourteen Ba atoms. Ge is bonded to twelve Ba atoms to form GeBa12 cuboctahedra that share corners with six equivalent GeBa12 cuboctahedra and faces with eight OBa6 octahedra. There are two inequivalent O sites. In the first O site, O is bonded to six Ba atoms to form OBa6 octahedra that share corners with three equivalent OBa6 octahedra, faces with three equivalent GeBa12 cuboctahedra, and a faceface with one OBa6 octahedra. The corner-sharing octahedral tilt angles are 30°. In the second O site, O is bonded to six equivalent Ba atoms to form OBa6 octahedra that share faces with four equivalent GeBa12 cuboctahedra and faces with four equivalent OBa6 octahedra.
DOI: 10.17188/1270755
title: Materials Data on Na3Fe5O9 (SG:15) 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: 10.17188/1270756
title: Materials Data on AlBPbO4 by Materials Project

description: PbAlBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one B3+, and one Pb2+ atom. In the second O2- site, O2- is bonded to two equivalent Al3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OAl2Pb2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Al3+ and one B3+ atom.
DOI: 10.17188/1270757
title: Materials Data on K2S by Materials Project

description: K2S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent S2- atoms to form distorted KS5 trigonal bipyramids that share corners with twelve equivalent KS6 octahedra, corners with eight equivalent KS5 trigonal bipyramids, edges with six equivalent KS5 trigonal bipyramids, and faces with six equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of K–S bond distances ranging from 3.06–3.65 Å. In the second K1+ site, K1+ is bonded to six equivalent S2- atoms to form distorted KS6 octahedra that share corners with twelve equivalent KS6 octahedra, corners with twelve equivalent KS5 trigonal bipyramids, edges with six equivalent KS6 octahedra, faces with two equivalent KS6 octahedra, and faces with six equivalent KS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are four shorter (3.56 Å) and two longer (3.58 Å) K–S bond lengths. S2- is bonded in a 3-coordinate geometry to eleven K1+ atoms.