cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300397
title: Materials Data on Na3SiSnCO7 by Materials Project

description: Na3SnSiCO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.43–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.93 Å. Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.16–2.55 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sn3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Sn3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Sn3+, and one Si4+ atom.
DOI: 10.17188/1300398
title: Materials Data on Sm2Zr2O7 by Materials Project

description: Sm2Zr2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with three equivalent ZrO6 pentagonal pyramids, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Sm–O bond distances ranging from 2.30–2.45 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to five O2- atoms to form distorted ZrO5 trigonal bipyramids that share corners with two equivalent SmO6 pentagonal pyramids, corners with two equivalent ZrO6 pentagonal pyramids, an edgeedge with one SmO6 pentagonal pyramid, and an edgeedge with one ZrO6 pentagonal pyramid. There are a spread of Zr–O bond distances ranging from 2.01–2.20 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form distorted ZrO6 pentagonal pyramids that share corners with three equivalent SmO6 pentagonal pyramids, corners with two equivalent ZrO5 trigonal bipyramids, an edgeedge with one SmO6 pentagonal pyramid, an edgeedge with one ZrO6 pentagonal pyramid, and an edgeedge with one ZrO5 trigonal bipyramid. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sm3+ and three Zr4+ atoms to form distorted OSmZr3 trigonal pyramids that share corners with two equivalent OSm3Zr tetrahedra, a cornercorner with one OSm3Zr trigonal pyramid, and edges with two OSmZr3 trigonal pyramids. In the second O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr tetrahedra that share corners with two equivalent OSm3Zr tetrahedra, corners with five OSmZr3 trigonal pyramids, and an edgeedge with one OSm3Zr trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sm3+ and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and two Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sm3+ and one Zr4+ atom. In the sixth O2- site, O2- is bonded to three Sm3+ and one Zr4+ atom to form distorted OSm3Zr trigonal pyramids that share corners with three equivalent OSm3Zr tetrahedra, a cornercorner with one OSmZr3 trigonal pyramid, an edgeedge with one OSm3Zr tetrahedra, and edges with two OSmZr3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Sm3+ and two Zr4+ atoms.
DOI: 10.17188/1300399
title: Materials Data on Cs4SiO4 by Materials Project

description: Cs4SiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.53 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.50 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.89–3.10 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.28 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CsO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom.
DOI: 10.17188/1300400
title: Materials Data on Sr3(AsO4)2 by Materials Project

description: Sr3(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.90 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.12 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.05 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.71 Å) and three longer (1.73 Å) As–O bond length. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.72 Å) and three longer (1.73 Å) As–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom.
DOI: 10.5517/ccdc.csd.cc231d0l
title: CCDC 1937748: Experimental Crystal Structure Determination

description: Related Article: Haruki Sanematsu, Yoshitaka Matsushita, Masayuki Takeuchi, Atsuro Takai|2020|Chem.-Eur.J.|27|934|doi:10.1002/chem.202003628
DOI: 10.5517/ccdc.csd.cc231h4t
title: CCDC 1937845: Experimental Crystal Structure Determination

description: Related Article: Haruki Sanematsu, Yoshitaka Matsushita, Masayuki Takeuchi, Atsuro Takai|2020|Chem.-Eur.J.|27|934|doi:10.1002/chem.202003628
DOI: 10.17188/1300401
title: Materials Data on MnTlO3 (SG:185) 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: 10.17188/1300402
title: Materials Data on LiMn2(PO4)2 (SG:13) 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: 10.17188/1300403
title: Materials Data on Y2Hf2O7 by Materials Project

description: Y2Hf2O7 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.58 Å. Hf4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing HfO5 trigonal bipyramids. There are a spread of Hf–O bond distances ranging from 1.98–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Y3+ and one Hf4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Hf4+ atoms.
DOI: 10.17188/1300405
title: Materials Data on Na3ZnPCO7 by Materials Project

description: Na3ZnCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.30–2.47 Å. In the second 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 2.25–2.77 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent PO4 tetrahedra, corners with four equivalent ZnO5 trigonal bipyramids, and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.28–2.64 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with three equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 70–83°. There are a spread of Zn–O bond distances ranging from 2.00–2.19 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six NaO6 octahedra and corners with three equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Zn2+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Zn2+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted corner-sharing ONa3P trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1300407
title: Materials Data on Li24Ti5Cr7O36 (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: 10.17188/1300409
title: Materials Data on Li4TiCrO6 (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: 10.17188/1300410
title: Materials Data on MnTlO3 (SG:148) 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: 10.17188/1300411
title: Materials Data on Li24Ti5Cr7O36 (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: 10.17188/1300412
title: Materials Data on Li24Ti5Cr7O36 (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: 10.17188/1300414
title: Materials Data on LiMnB2O5 (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: 10.17188/1300415
title: Materials Data on Li24Ti5Cr7O36 (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: 10.17188/1300416
title: Materials Data on Na8Li9(FeO4)4 (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: 10.17188/1300417
title: Materials Data on Li4TiCrO6 (SG:5) 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: 10.17188/1300418
title: Materials Data on Li24Ti7Cr5O36 (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: 10.17188/1300421
title: Materials Data on Li24Ti7Cr5O36 (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: 10.17188/1300422
title: Materials Data on Li24Ti7Cr5O36 (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: 10.17188/1300423
title: Materials Data on Li24Ti7Cr5O36 (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: 10.17188/1300424
title: Materials Data on Li24Ti7Cr5O36 (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: 10.17188/1300425
title: Materials Data on Mg2FeO4 (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: 10.17188/1300426
title: Materials Data on Li3Cr4O8 (SG:166) 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: 10.17188/1300427
title: Materials Data on Li3Mn(BO2)5 (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: 10.17188/1300428
title: Materials Data on Li2FePCO7 (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: 10.17188/1300429
title: Materials Data on Mg3WO6 (SG:205) 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: 10.17188/1300430
title: Materials Data on Li2FePCO7 (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: 10.17188/1300431
title: Materials Data on LiMnBO3 by Materials Project

description: LiMnBO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent MnO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. Mn2+ is bonded to seven O2- atoms to form distorted MnO7 pentagonal bipyramids that share corners with two equivalent LiO6 octahedra, corners with four equivalent MnO7 pentagonal bipyramids, edges with four equivalent LiO6 octahedra, and edges with four equivalent MnO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Mn–O bond distances ranging from 2.21–2.42 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Mn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, three equivalent Mn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Li1+, one Mn2+, and one B3+ atom.
DOI: 10.17188/1300432
title: Materials Data on Li3Mn(BO3)2 (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: 10.7910/dvn/wgrz5y
title: Replication Data for: LSU_ThermalVirtualBuildingExperiment

description: The thermal virtual building experiment conducted at Louisiana State University.
DOI: 10.17188/1300434
title: Materials Data on Co2(SO4)3 (SG:60) 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: 10.17188/1300435
title: Materials Data on Li24Ti7Cr5O36 (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: 10.17188/1300436
title: Materials Data on Li24Ti5Cr7O36 (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: 10.17188/1300437
title: Materials Data on Li24Ti5Cr7O36 (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