cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704192
title: Materials Data on Zr5Sb3P by Materials Project

description: Zr5Sb3P crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb5P2 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb5P2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. All Zr–Sb bond lengths are 3.02 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to five equivalent Sb3- and two equivalent P3- atoms to form distorted ZrSb5P2 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb5P2 pentagonal bipyramids, edges with two equivalent ZrSb5P2 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb5P2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Zr–Sb bond distances ranging from 2.99–3.29 Å. Both Zr–P bond lengths are 2.61 Å. Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms. P3- is bonded to six equivalent Zr+2.40+ atoms to form face-sharing PZr6 octahedra.
DOI: 10.17188/1704193
title: Materials Data on HoCuSe2 by Materials Project

description: HoCuSe2 is Spinel-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra, edges with six equivalent HoSe6 octahedra, and edges with three equivalent CuSe4 tetrahedra. There are three shorter (2.80 Å) and three longer (2.93 Å) Ho–Se bond lengths. Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with six equivalent HoSe6 octahedra, corners with six equivalent CuSe4 tetrahedra, and edges with three equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–57°. There are one shorter (2.44 Å) and three longer (2.47 Å) Cu–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ho3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Cu1+ atoms to form distorted edge-sharing SeHo3Cu3 octahedra.
DOI: 10.17188/1704194
title: Materials Data on Sc5Si4 by Materials Project

description: Sc5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Si atoms to form distorted corner-sharing ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sc–Si bond distances ranging from 2.73–2.91 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.80–3.25 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Sc–Si bond distances ranging from 2.67–2.81 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. The Si–Si bond length is 2.45 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Sc and one Si atom. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Sc atoms.
DOI: 10.17188/1704195
title: Materials Data on Cs2ScTlCl6 by Materials Project

description: Cs2ScTlCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All Cs–Cl bond lengths are 3.97 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 3.10 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one Tl1+ atom.
DOI: 10.17188/1704196
title: Materials Data on KOsNOF5 by Materials Project

description: KOsF5NO crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two nitroxyl molecules and one KOsF5 sheet oriented in the (0, 0, 1) direction. In the KOsF5 sheet, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.27 Å. Os1+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are a spread of Os–F bond distances ranging from 1.94–1.96 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and one Os1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Os1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Os1+ atom.
DOI: 10.17188/1704197
title: Materials Data on HfSiRu by Materials Project

description: HfRuSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ru and five Si atoms. There are two shorter (2.93 Å) and four longer (3.03 Å) Hf–Ru bond lengths. There are four shorter (2.73 Å) and one longer (2.76 Å) Hf–Si bond lengths. Ru is bonded in a 12-coordinate geometry to six equivalent Hf and four Si atoms. There are two shorter (2.47 Å) and two longer (2.56 Å) Ru–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ru atoms.
DOI: 10.17188/1704198
title: Materials Data on Er2ZnTe2(SO7)2 by Materials Project

description: Er2ZnTe2(SO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.58 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.16 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Te–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Er3+, one Zn2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, one Zn2+, and one Te4+ atom.
DOI: 10.17188/1704199
title: Materials Data on RbMgO3 by Materials Project

description: RbMgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb is bonded to twelve equivalent O atoms to form RbO12 cuboctahedra that share corners with twelve equivalent RbO12 cuboctahedra, faces with six equivalent RbO12 cuboctahedra, and faces with eight equivalent MgO6 octahedra. All Rb–O bond lengths are 2.97 Å. Mg is bonded to six equivalent O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra and faces with eight equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.10 Å. O is bonded in a distorted linear geometry to four equivalent Rb and two equivalent Mg atoms.
DOI: 10.17188/1704200
title: Materials Data on Y3Se2ClO8 by Materials Project

description: Y3Se2O8Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Y–O bond distances ranging from 2.29–2.36 Å. There are one shorter (3.07 Å) and one longer (3.15 Å) Y–Cl bond lengths. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Y–O bond distances ranging from 2.22–2.44 Å. The Y–Cl bond length is 3.01 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.76 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+, one Se4+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the third O2- site, O2- is bonded to four Y3+ and two equivalent Cl1- atoms to form a mixture of edge and face-sharing OY4Cl2 tetrahedra. There are one shorter (3.19 Å) and one longer (3.26 Å) O–Cl bond lengths. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+, one Se4+, and two equivalent Cl1- atoms. Both O–Cl bond lengths are 3.27 Å. Cl1- is bonded in a 4-coordinate geometry to four Y3+ and ten O2- atoms.
DOI: 10.17188/1704201
title: Materials Data on FeWClO4 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: 10.17188/1704202
title: Materials Data on Pr(CoP3)4 by Materials Project

description: Pr(CoP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent P1- atoms to form PrP12 cuboctahedra that share faces with eight equivalent CoP6 octahedra. All Pr–P bond lengths are 3.00 Å. Co+2.25+ is bonded to six equivalent P1- atoms to form CoP6 octahedra that share corners with six equivalent CoP6 octahedra and faces with two equivalent PrP12 cuboctahedra. The corner-sharing octahedral tilt angles are 60°. All Co–P bond lengths are 2.26 Å. P1- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Co+2.25+, and two equivalent P1- atoms. There are one shorter (2.29 Å) and one longer (2.31 Å) P–P bond lengths.
DOI: 10.17188/1704203
title: Materials Data on Ba3Fe3N5 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: 10.17188/1704204
title: Materials Data on TaIn3O7 by Materials Project

description: TaIn3O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.96–2.00 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with two equivalent InO7 pentagonal bipyramids, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Ta–O bond distances ranging from 1.94–2.13 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.55 Å. In the second In3+ site, In3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.14–2.67 Å. In the third In3+ site, In3+ is bonded to seven O2- atoms to form distorted InO7 pentagonal bipyramids that share corners with two TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent InO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of In–O bond distances ranging from 2.08–2.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta5+ and three In3+ atoms. In the third O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fourth O2- site, O2- is bonded to one Ta5+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OTaIn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and one In3+ atom. In the sixth O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. In the seventh O2- site, O2- is bonded to four In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra.
DOI: 10.17188/1704205
title: Materials Data on CeGe3Ru by Materials Project

description: CeRuGe3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Ru and twelve equivalent Ge atoms. All Ce–Ru bond lengths are 3.21 Å. There are eight shorter (3.09 Å) and four longer (3.22 Å) Ce–Ge bond lengths. In the second Ce site, Ce is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms. All Ce–Ge bond lengths are 3.26 Å. Ru is bonded in a 9-coordinate geometry to three equivalent Ce and six equivalent Ge atoms. All Ru–Ge bond lengths are 2.53 Å. Ge is bonded in a 2-coordinate geometry to four Ce, two equivalent Ru, and three equivalent Ge atoms. There are one shorter (2.77 Å) and two longer (2.85 Å) Ge–Ge bond lengths.
DOI: 10.17188/1704206
title: Materials Data on Li4Mn3OF11 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: 10.17188/1704207
title: Materials Data on Li3Co4SnO8 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: 10.17188/1704208
title: Materials Data on Rb2S by Materials Project

description: Rb2S is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are a spread of Rb–S bond distances ranging from 3.42–3.90 Å. In the second Rb1+ site, Rb1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing RbS4 tetrahedra. There are three shorter (3.29 Å) and one longer (3.36 Å) Rb–S bond lengths. S2- is bonded in a 9-coordinate geometry to nine Rb1+ atoms.
DOI: 10.17188/1704209
title: Materials Data on Er7Co6Sn23 by Materials Project

description: Er7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted hexagonal planar geometry to six Sn atoms. All Er–Sn bond lengths are 3.58 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 2.91 Å. There are a spread of Er–Sn bond distances ranging from 3.37–3.61 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Er–Co bond lengths. There are a spread of Er–Sn bond distances ranging from 3.37–3.61 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Er and four Sn atoms to form distorted CoEr2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoEr2Sn4 octahedra, and edges with two equivalent CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Er and four Sn atoms to form distorted CoEr2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoEr2Sn4 octahedra, and edges with two CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Er, one Co, and two Sn atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Er, one Co, and two Sn atoms. There are one shorter (2.79 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Er, three Co, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Er and four Sn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four Sn atoms. The Sn–Sn bond length is 3.20 Å.
DOI: 10.6084/m9.figshare.13286621.v1
title: A. Dhungana & E.G Mitchell 2021: Facilitating corals in an early Silurian deep-water assemblage

description: DHUNGANA, A. and MITCHELL, E. G. 2021. Dhungana& Mitchell: Facilitating corals in an early Silurian deep-waterassemblage. Figshare. https://doi.org/10.6084/m9.figshare.13286621
DOI: 10.17188/1704210
title: Materials Data on U2Ni3As4 by Materials Project

description: U2Ni3As4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.02 Å) and four longer (3.04 Å) U–As bond lengths. In the second U3+ site, U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (3.08 Å) and four longer (3.14 Å) U–As bond lengths. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four As3- atoms to form a mixture of corner and edge-sharing NiAs4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Ni–As bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five As3- atoms. There are one shorter (2.30 Å) and four longer (2.34 Å) Ni–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to four equivalent U3+ and five Ni2+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent Ni2+ atoms. In the third As3- site, As3- is bonded in a 2-coordinate geometry to four U3+, two equivalent Ni2+, and four equivalent As3- atoms. All As–As bond lengths are 2.89 Å.