cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308415
title: Materials Data on CaP3H16(NO4)3 by Materials Project

description: CaP3H2O11(NH4)2NH6O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four 51847-23-5 molecules; eight ammonium molecules; and two CaP3H2O11 sheets oriented in the (0, 1, 0) direction. In each CaP3H2O11 sheet, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.44 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.53–1.66 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.
DOI: 10.17188/1308416
title: Materials Data on H7SIO10 by Materials Project

description: H7SO10I crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two H and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the third O site, O is bonded in a distorted single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the fifth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.90 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two H and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.93 Å. In the eighth O site, O is bonded in a distorted water-like geometry to one H and one I atom. The O–I bond length is 1.92 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to one H and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.90 Å. I is bonded in an octahedral geometry to six O atoms.
DOI: 10.17188/1308417
title: Materials Data on Ba2YI7 by Materials Project

description: Ba2YI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–3.80 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–3.91 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.50–4.16 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.02–3.07 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Y–I bond distances ranging from 3.01–3.09 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1308418
title: Materials Data on Li2Ni2S3 by Materials Project

description: Li2Ni2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with five LiS6 octahedra, corners with six NiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three NiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Li–S bond distances ranging from 2.43–2.70 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight NiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.71 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six NiS4 tetrahedra, corners with six equivalent LiS5 trigonal bipyramids, edges with five LiS6 octahedra, and edges with six NiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.61–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three LiS6 octahedra, corners with five NiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Ni–S bond distances ranging from 2.17–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent NiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two NiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Ni–S bond distances ranging from 2.17–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni2+ atoms. In the third S2- site, S2- is bonded to four Li1+ and two Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi4Ni2 pentagonal pyramids.
DOI: 10.17188/1308420
title: Materials Data on Ho2Cr2C3 by Materials Project

description: Ho2Cr2C3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ho3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Ho–C bond distances ranging from 2.45–2.64 Å. Cr3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing CrC4 trigonal pyramids. There are a spread of Cr–C bond distances ranging from 1.89–2.00 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 6-coordinate geometry to three equivalent Ho3+ and three equivalent Cr3+ atoms. In the second C4- site, C4- is bonded to four equivalent Ho3+ and two equivalent Cr3+ atoms to form edge-sharing CHo4Cr2 octahedra.
DOI: 10.17188/1308421
title: Materials Data on MnOF (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: 10.17188/1308422
title: Materials Data on Mn2O3F (SG:38) 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: 10.17188/1308423
title: Materials Data on Na3NiO3 by Materials Project

description: Na3NiO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.94 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted corner-sharing NaO4 tetrahedra. There are two shorter (2.29 Å) and two longer (2.34 Å) Na–O bond lengths. Ni3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.83 Å) and two longer (1.86 Å) Ni–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and two equivalent Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to five Na1+ and one Ni3+ atom.
DOI: 10.17188/1308424
title: Materials Data on Ta2CrNO5 (SG:7) 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: 10.17188/1308425
title: Materials Data on Na4VO4 (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: 10.17188/1308426
title: Materials Data on LiV4OF11 (SG:3) 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: 10.17188/1308427
title: Materials Data on LiMn2PO6 (SG:62) 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: 10.17188/1308428
title: Materials Data on Mn3(OF2)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: 10.17188/1308433
title: Materials Data on Li2V3CrO8 (SG:8) 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: 10.17188/1308434
title: Materials Data on Mn4O7F (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: 10.17188/1308435
title: Materials Data on LiVF4 (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: 10.17188/1308436
title: Materials Data on Mn2O3F (SG:38) 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: 10.17188/1308437
title: Materials Data on Mn6O7F5 (SG:8) 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: 10.17188/1308438
title: Materials Data on Co3(OF2)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: 10.17188/1308439
title: Materials Data on Ta2CrNO5 (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: 10.17188/1308440
title: Materials Data on LiVF4 (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: 10.17188/1308441
title: Materials Data on LiV4O5F7 (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: 10.17188/1308442
title: Materials Data on Co3(OF2)2 by Materials Project

description: Co3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.80 Å) and one longer (1.97 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.02–2.17 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. Both Co–O bond lengths are 2.07 Å. All Co–F bond lengths are 2.03 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.97 Å) and one longer (1.99 Å) Co–O bond length. There are a spread of Co–F bond distances ranging from 2.01–2.15 Å. In the fourth Co+2.67+ site, Co+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing CoO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. Both Co–O bond lengths are 1.90 Å. There are two shorter (2.07 Å) and two longer (2.13 Å) Co–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Co+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Co+2.67+ atoms.
DOI: 10.17188/1308450
title: Materials Data on LiV6O7F5 (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: 10.17188/1308451
title: Materials Data on FeH10N2Cl5O (SG:62) 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: 10.17188/1308455
title: Materials Data on In by Materials Project

description: In is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. In is bonded to twelve equivalent In atoms to form a mixture of edge, face, and corner-sharing InIn12 cuboctahedra. There are four shorter (3.34 Å) and eight longer (3.42 Å) In–In bond lengths.
DOI: 10.17188/1308456
title: Materials Data on ScNi2 by Materials Project

description: ScNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Sc–Ni bond lengths are 2.85 Å. Ni is bonded to six equivalent Sc and six equivalent Ni atoms to form a mixture of edge, corner, and face-sharing NiSc6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.43 Å.
DOI: 10.17188/1308457
title: Materials Data on AsS2NF6 by Materials Project

description: NS2AsF6 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two AsF6 clusters and two NS2 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.77 Å) and four longer (1.78 Å) As–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In each NS2 cluster, N5+ is bonded in a linear geometry to two equivalent S2- atoms. Both N–S bond lengths are 1.49 Å. S2- is bonded in a distorted single-bond geometry to one N5+ atom.
DOI: 10.17188/1308459
title: Materials Data on FeS2 by Materials Project

description: FeS2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one FeS2 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S+1.50- atoms to form a mixture of distorted corner and edge-sharing FeS6 pentagonal pyramids. There are a spread of Fe–S bond distances ranging from 2.32–2.43 Å. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom. The S–S bond length is 2.20 Å. In the second S+1.50- site, S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ and one S+1.50- atom.
DOI: 10.17188/1308460
title: Materials Data on Li4CoO3F (SG:36) 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: 10.17188/1308461
title: Materials Data on LiFeF4 (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