cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270972
title: Materials Data on SrCa(CO3)2 by Materials Project

description: SrCa(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.40–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Ca2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Ca2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Ca2+, and one C4+ atom.
DOI: 10.17188/1270973
title: Materials Data on PNF2 by Materials Project

description: PNF2 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PNF2 clusters. P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.58 Å. There is one shorter (1.55 Å) and one longer (1.56 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. The F–P bond length is 1.56 Å. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1270974
title: Materials Data on Na2S2O3 by Materials Project

description: Na2S2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of twelve hydrogen sulfide molecules and one Na2SO3 framework. In the Na2SO3 framework, there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted corner-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.60 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.72 Å. In the sixth Na1+ site, Na1+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. There are three inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the seventh O2- site, O2- is bonded to three Na1+ and one S2+ atom to form distorted corner-sharing ONa3S tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Na1+ and one S2+ atom.
DOI: 10.17188/1270975
title: Materials Data on V2Cu2O7 (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: 10.17188/1270976
title: Materials Data on SrLiNiF6 by Materials Project

description: LiSrNiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Li–F bond lengths are 2.06 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. All Sr–F bond lengths are 2.45 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent SrF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Sr2+, and one Ni3+ atom.
DOI: 10.17188/1270978
title: Materials Data on KBaYSi2O7 by Materials Project

description: KBaYSi2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.09 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.22–2.34 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 corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent YO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–48°. 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 1-coordinate geometry to one K1+, two equivalent Ba2+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Ba2+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ba2+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Y3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Y3+, and one Si4+ atom.
DOI: 10.17188/1270979
title: Materials Data on PH16C6S2NO4 by Materials Project

description: (CH3)2C4PNH10S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight methane molecules and four C4PNH10S2O4 clusters. In each C4PNH10S2O4 cluster, there are four inequivalent C1- sites. In the first C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. In the second C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.78 Å. In the third C1- site, C1- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.77 Å. In the fourth C1- site, C1- is bonded in a distorted water-like geometry to one P5+ and two H1+ atoms. The C–P bond length is 1.85 Å. Both C–H bond lengths are 1.10 Å. P5+ is bonded in a trigonal non-coplanar geometry to two C1- and one N3- atom. The P–N bond length is 1.79 Å. N3- is bonded in a trigonal planar geometry to one P5+ and two S2- atoms. Both N–S bond lengths are 1.72 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded to one C1-, one N3-, and two O2- atoms to form distorted corner-sharing SCNO2 tetrahedra. Both S–O bond lengths are 1.45 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1270980
title: Materials Data on SnS by Materials Project

description: SnS crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnS sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded to five equivalent S2- atoms to form a mixture of edge and corner-sharing SnS5 square pyramids. There are one shorter (2.60 Å) and four longer (2.92 Å) Sn–S bond lengths. S2- is bonded to five equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn5 square pyramids.
DOI: 10.17188/1270982
title: Materials Data on LiAlSiO4 by Materials Project

description: LiAlSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.79 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent AlO4 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 a trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1270983
title: Materials Data on Ca2Al2SiO7 by Materials Project

description: Ca2Al2SiO7 is Esseneite-like structured and crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.99 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing OCa3Al tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Al2 tetrahedra.
DOI: 10.17188/1270984
title: Materials Data on Ta2Cd(P2O7)3 by Materials Project

description: Ta2Cd(P2O7)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.30 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–23°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1270985
title: Materials Data on Ga(MoS2)4 (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: 10.17188/1270986
title: Materials Data on Cs2RbBiF6 by Materials Project

description: Cs2RbBiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent BiF6 octahedra. All Cs–F bond lengths are 3.53 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent BiF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.71 Å. Bi3+ is bonded to six equivalent F1- atoms to form BiF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–F bond lengths are 2.28 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one Bi3+ atom.
DOI: 10.17188/1270987
title: Materials Data on Co2P2O7 (SG:14) 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: 10.17188/1270988
title: Materials Data on Ca(FeP)2 by Materials Project

description: CaFe2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.05 Å. Fe2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing FeP4 tetrahedra. All Fe–P bond lengths are 2.20 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Ca2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1270989
title: Materials Data on LiV2F6 by Materials Project

description: LiV2F6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with eight equivalent VF6 octahedra and edges with two equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.06 Å) and four longer (2.09 Å) Li–F bond lengths. V+2.50+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.03 Å) and four longer (2.05 Å) V–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent V+2.50+ atoms.
DOI: 10.17188/1270990
title: Materials Data on Pr2Ta2Cl2O7 by Materials Project

description: Pr2Ta2O7Cl2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.44–2.62 Å. There are one shorter (2.89 Å) and two longer (2.92 Å) Pr–Cl bond lengths. Ta5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Ta–O bond distances ranging from 1.93–2.28 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Pr3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Pr3+ and one Ta5+ atom. Cl1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr3+ atoms.