cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285229
title: Materials Data on BaLaMnInO6 by Materials Project

description: BaLaMnInO6 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent InO6 octahedra, and faces with six equivalent MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.17 Å. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.63 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent MnO6 octahedra, and faces with six equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mn–O bond distances ranging from 1.93–2.06 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent InO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 15–35°. There are a spread of In–O bond distances ranging from 2.13–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one La3+, and two equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one La3+, one Mn4+, and one In3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one La3+, and two equivalent In3+ atoms. In the fifth O2- site, O2- is bonded to two equivalent La3+ and two equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OLa2In2 tetrahedra.
DOI: 10.17188/1285233
title: Materials Data on Zn(FeO2)2 (SG:1) 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: 10.17188/1285234
title: Materials Data on SrLaFeRuO6 by Materials Project

description: SrLaFeRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.06 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.88 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ru–O bond distances ranging from 2.01–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru4+, and one Fe3+ atom.
DOI: 10.17188/1285237
title: Materials Data on SrUO4 by Materials Project

description: SrUO4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.70 Å. U6+ is bonded to eight O2- atoms to form distorted edge-sharing UO8 hexagonal bipyramids. There are a spread of U–O bond distances ranging from 1.91–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sr2+ and one U6+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent U6+ atoms.
DOI: 10.17188/1285240
title: Materials Data on Li2Cr(PO3)4 by Materials Project

description: Li2Cr(PO3)4 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.06 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.02 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 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 two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1285241
title: Materials Data on Ba3WO6 by Materials Project

description: Ba3WO6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.51–2.90 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.93–2.03 Å. In the second W6+ site, W6+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one W6+ atom. In the twelfth O2- site, O2- is bonded to three Ba2+ and one W6+ atom to form distorted corner-sharing OBa3W tetrahedra.
DOI: 10.17188/1285243
title: Materials Data on Al2CoO4 (SG:160) 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: 10.17188/1285244
title: Materials Data on NaFe2O3 (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: 10.17188/1285245
title: Materials Data on Na4UCr3O14 (SG: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: 10.17188/1285246
title: Materials Data on V4Ge13O36 (SG:10) 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: 10.17188/1285247
title: Materials Data on Mn4P4O13 (SG: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: 10.17188/1285248
title: Materials Data on SnHC2O3 by Materials Project

description: SnC2HO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnC2HO3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.47 Å. In the second Sn4+ site, Sn4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.58 Å) Sn–O bond lengths. There are two inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one C+0.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+, one C+0.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sn4+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms.
DOI: 10.17188/1285249
title: Materials Data on KCo2H3(SeO5)2 by Materials Project

description: KCo2H(SeO5)2H2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two hydrogen molecules and one KCo2H(SeO5)2 framework. In the KCo2H(SeO5)2 framework, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.27 Å. Co2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.72 Å) and one longer (1.79 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.77 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one O2- atom. The O–O bond length is 1.34 Å. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one O2- atom. The O–O bond length is 1.34 Å. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Co2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+ and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, one H1+, and one O2- atom.
DOI: 10.17188/1285250
title: Materials Data on Na2CdH4(SeO5)2 by Materials Project

description: Na2CdH4(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.39 Å) Cd–O bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cd2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1285251
title: Materials Data on ThGeS by Materials Project

description: ThGeS crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent S atoms. All Th–Ge bond lengths are 3.12 Å. There are four shorter (2.92 Å) and one longer (2.96 Å) Th–S bond lengths. Ge is bonded in a distorted body-centered cubic geometry to four equivalent Th and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.81 Å. S is bonded to five equivalent Th atoms to form a mixture of distorted edge and corner-sharing STh5 trigonal bipyramids.
DOI: 10.17188/1285253
title: Materials Data on K2SiH4(NO)2 by Materials Project

description: K2SiH4(NO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.86–2.93 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one N3-, four H1+, and four O2- atoms. The K–N bond length is 3.04 Å. There are a spread of K–H bond distances ranging from 2.77–2.90 Å. There are a spread of K–O bond distances ranging from 2.73–2.92 Å. Si4+ is bonded in a tetrahedral geometry to two N3- and two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Si–N bond length. There is one shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Si4+, and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent K1+ and one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Si4+ atom.
DOI: 10.17188/1285254
title: Materials Data on HfP2(H3O5)2 by Materials Project

description: HfP2(HO4)2(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is two-dimensional and consists of four water molecules and one HfP2(HO4)2 sheet oriented in the (0, 0, 1) direction. In the HfP2(HO4)2 sheet, Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.02–2.14 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 HfO6 octahedra. The corner-sharing octahedra tilt angles range from 5–40°. There is three shorter (1.54 Å) and one longer (1.55 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 two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Hf4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom.