cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1268677
title: Materials Data on Li2ZnSnS4 by Materials Project

description: Li2ZnSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra.
DOI: 10.17188/1268679
title: Materials Data on Rb2LiC3S3(OF)9 by Materials Project

description: Rb2LiCS3(O3F)3(CF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of eight fluoroform molecules and one Rb2LiCS3(O3F)3 framework. In the Rb2LiCS3(O3F)3 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.25 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. The Rb–F bond length is 3.27 Å. Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. C4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) S–O bond length. In the third S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.47 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Li1+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Li1+, and one S4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1268680
title: Materials Data on KUCrO6 (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: 10.17188/1268681
title: Materials Data on La3Si2Cl3O7 by Materials Project

description: La3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of La–O bond distances ranging from 2.45–2.91 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. There are a spread of La–Cl bond distances ranging from 2.89–3.36 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of La–O bond distances ranging from 2.33–2.88 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.09 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.
DOI: 10.17188/1268682
title: Materials Data on SiHg3(SF3)2 by Materials Project

description: Hg3Si(SF3)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted hexagonal planar geometry to two equivalent S2- and four equivalent F1- atoms. Both Hg–S bond lengths are 2.38 Å. All Hg–F bond lengths are 2.97 Å. Si4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Si–F bond lengths are 1.72 Å. S2- is bonded in a distorted hexagonal planar geometry to three equivalent Hg2+ and three equivalent F1- atoms. All S–F bond lengths are 2.89 Å. F1- is bonded in a single-bond geometry to two equivalent Hg2+, one Si4+, and one S2- atom.
DOI: 10.17188/1268683
title: Materials Data on TlHgAsS3 by Materials Project

description: HgTlAsS3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Hg2+ is bonded to four S2- atoms to form distorted corner-sharing HgS4 tetrahedra. There are two shorter (2.53 Å) and two longer (2.72 Å) Hg–S bond lengths. Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.68 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.25 Å) and two longer (2.29 Å) As–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Hg2+, three equivalent Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Hg2+, one Tl1+, and one As3+ atom.
DOI: 10.17188/1268684
title: Materials Data on NaCoF3 (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: 10.17188/1268685
title: Materials Data on KTeHOF4 by Materials Project

description: KHTeOF4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to one O2- and seven F1- atoms. The K–O bond length is 2.79 Å. There are a spread of K–F bond distances ranging from 2.62–3.34 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Te4+ is bonded in a square pyramidal geometry to one O2- and four F1- atoms. The Te–O bond length is 1.93 Å. There are a spread of Te–F bond distances ranging from 2.02–2.10 Å. O2- is bonded in a 1-coordinate geometry to one K1+, one H1+, and one Te4+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and one Te4+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Te4+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Te4+ atom.
DOI: 10.17188/1268686
title: Materials Data on Sr5B3ClO9 by Materials Project

description: Sr5(BO3)3Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. Both Sr–Cl bond lengths are 3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.05 Å. There are one shorter (2.92 Å) and one longer (3.26 Å) Sr–Cl bond lengths. In the third 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 2.50–2.84 Å. In the fourth 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 2.60–2.88 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Sr2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.27 Å) and one longer (3.28 Å) O–Cl bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one B3+ atom. Cl1- is bonded in a 2-coordinate geometry to six Sr2+ and six O2- atoms.
DOI: 10.17188/1268687
title: Materials Data on BN(OF2)2 by Materials Project

description: NO2BF4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules and four BF4 clusters. In each BF4 cluster, B3+ is bonded in a tetrahedral geometry to four F1- atoms. All B–F bond lengths are 1.42 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one B3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1268688
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1268689
title: Materials Data on Ba2InBrO3 by Materials Project

description: Ba2InO3Br crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.77 Å. There are four shorter (3.32 Å) and one longer (3.71 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.07 Å. In3+ is bonded to five O2- and one Br1- atom to form distorted corner-sharing InBrO5 square pyramids. There are one shorter (2.11 Å) and four longer (2.19 Å) In–O bond lengths. The In–Br bond length is 3.43 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent In3+ atoms. In the second O2- site, O2- is bonded to five equivalent Ba2+ and one In3+ atom to form a mixture of distorted edge and corner-sharing OBa5In octahedra. The corner-sharing octahedral tilt angles are 12°. Br1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one In3+ atom.
DOI: 10.17188/1268691
title: Materials Data on Dy3Se4O12F by Materials Project

description: Dy3(SeO3)4F crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Dy–O bond distances ranging from 2.35–2.56 Å. The Dy–F bond length is 2.36 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.72 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. F1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms.
DOI: 10.17188/1268692
title: Materials Data on Ba4Br6O by Materials Project

description: Ba4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Ba–O bond length is 2.57 Å. There are a spread of Ba–Br bond distances ranging from 3.32–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Ba–O bond length is 2.56 Å. There are three shorter (3.40 Å) and three longer (3.48 Å) Ba–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.
DOI: 10.17188/1268693
title: Materials Data on Cs2MnF5 by Materials Project

description: Cs2MnF5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten F1- atoms. There are eight shorter (3.18 Å) and two longer (3.26 Å) Cs–F bond lengths. Mn3+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and two longer (2.15 Å) Mn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a linear geometry to four equivalent Cs1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1268694
title: Materials Data on Bi2Rh2O7 by Materials Project

description: Rh2Bi2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh4+ is bonded to six equivalent O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Rh–O bond lengths are 2.03 Å. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.25 Å) and six longer (2.53 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Rh4+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1268695
title: Materials Data on NaSbF4 (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: 10.17188/1268696
title: Materials Data on H5CNO2 by Materials Project

description: NH4CHO2 crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonium molecules and two formic acid molecules.
DOI: 10.17188/1268700
title: Materials Data on RbSbBrF3 by Materials Project

description: RbSbBrF3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to three equivalent Br1- and seven F1- atoms. There are a spread of Rb–Br bond distances ranging from 3.57–4.01 Å. There are a spread of Rb–F bond distances ranging from 2.87–3.32 Å. Sb3+ is bonded in a 3-coordinate geometry to two equivalent Br1- and three F1- atoms. Both Sb–Br bond lengths are 3.08 Å. There are a spread of Sb–F bond distances ranging from 1.99–2.01 Å. Br1- is bonded in a 6-coordinate geometry to three equivalent Rb1+, two equivalent Sb3+, and two equivalent F1- atoms. There are one shorter (3.32 Å) and one longer (3.33 Å) Br–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Rb1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Sb3+, and two equivalent Br1- atoms.
DOI: 10.17188/1268701
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.