cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269438
title: Materials Data on Nd4Cu2O7 by Materials Project

description: Nd4Cu2O7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.81 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.68 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.90 Å) and two longer (2.44 Å) Cu–O bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.83 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Nd3+ and two Cu1+ atoms to form distorted ONd4Cu2 octahedra that share corners with two equivalent ONd4Cu2 octahedra, corners with twelve ONd4 tetrahedra, edges with two equivalent ONd4Cu2 octahedra, and edges with two ONd4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, an edgeedge with one ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–85°. In the third O2- site, O2- is bonded in a distorted linear geometry to four Nd3+ and two equivalent Cu1+ atoms. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with six equivalent ONd4Cu2 octahedra, corners with four ONd4 tetrahedra, an edgeedge with one ONd4Cu2 octahedra, and edges with four ONd4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–64°.
DOI: 10.17188/1269439
title: Materials Data on AlP3(HO2)6 by Materials Project

description: Al(H2PO4)3 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Al(H2PO4)3 sheet oriented in the (1, 0, 0) direction. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There is four shorter (1.89 Å) and two longer (1.91 Å) Al–O bond length. There are two 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 AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1269440
title: Materials Data on In3S4 by Materials Project

description: In3S4 is Hausmannite structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent In+2.67+ sites. In the first In+2.67+ site, In+2.67+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All In–S bond lengths are 2.60 Å. In the second In+2.67+ site, In+2.67+ is bonded to six equivalent S2- atoms to form InS6 octahedra that share corners with six equivalent InS4 tetrahedra and edges with six equivalent InS6 octahedra. All In–S bond lengths are 2.69 Å. S2- is bonded to four In+2.67+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.
DOI: 10.17188/1269441
title: Materials Data on KCuF3 by Materials Project

description: KCuF3 is (Cubic) Perovskite structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded to twelve F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, and faces with eight equivalent CuF6 octahedra. There are eight shorter (2.87 Å) and four longer (2.88 Å) K–F bond lengths. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with six equivalent CuF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.02 Å) and four longer (2.04 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1269442
title: Materials Data on CsS2N3O4 by Materials Project

description: CsN3S2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.58 Å. There are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a linear geometry to two N+3.67+ atoms. There is one shorter (1.16 Å) and one longer (1.21 Å) N–N bond length. In the second N+3.67+ site, N+3.67+ is bonded in a single-bond geometry to one N+3.67+ atom. In the third N+3.67+ site, N+3.67+ is bonded in a trigonal non-coplanar geometry to one N+3.67+ and two S2- atoms. There are one shorter (2.32 Å) and one longer (2.40 Å) N–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S2- atom.
DOI: 10.17188/1269443
title: Materials Data on BiBPbO4 by Materials Project

description: PbBiBO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.77 Å. Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.21–2.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pb2+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Bi3+ atoms.
DOI: 10.17188/1269444
title: Materials Data on Ba3BiRu2O9 by Materials Project

description: Ba3Ru2BiO9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.37 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BiO6 octahedra and a faceface with one RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are a spread of Ru–O bond distances ranging from 1.97–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–15°. There are four shorter (2.30 Å) and two longer (2.32 Å) Bi–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form distorted corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ru+4.50+, and one Bi3+ atom.
DOI: 10.17188/1269445
title: Materials Data on BaCuPClO4 by Materials Project

description: BaCuPO4Cl crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.20 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.27 Å. Cu2+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.98–2.10 Å. The Cu–Cl bond length is 2.84 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one P5+ atom. Cl1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Cu2+ atom.
DOI: 10.17188/1269446
title: Materials Data on ZrO2 by Materials Project

description: ZrO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. There are a spread of Zr–O bond distances ranging from 2.06–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Zr4+ atoms.
DOI: 10.17188/1269447
title: Materials Data on KSb(PS3)2 by Materials Project

description: KSb(PS3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of K–S bond distances ranging from 3.30–3.69 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.18 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.08 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.00–2.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Sb3+, and one P4+ atom.
DOI: 10.6084/m9.figshare.13664837
title: The structure of Brazilian Amazonian Gut Microbiomes reveals the impact of modifying and/or maintaining traditional lifestyles - Supplementary Material 1

description: Supplementary Material 1 from Manuscript: The estruture of Brazilian Amazonian Gut Microbiomes reveals the impact of modifying and/or maintaining traditional lifestyles:Supplementary tables. Excel file containing five data tables for sample characterization, diversity indexes, ANCOM differential abundance results, and PICRUSt pathway predictions.
DOI: 10.6084/m9.figshare.13664837.v1
title: The structure of Brazilian Amazonian Gut Microbiomes reveals the impact of modifying and/or maintaining traditional lifestyles - Supplementary Material 1

description: Supplementary Material 1 from Manuscript: The estruture of Brazilian Amazonian Gut Microbiomes reveals the impact of modifying and/or maintaining traditional lifestyles:Supplementary tables. Excel file containing five data tables for sample characterization, diversity indexes, ANCOM differential abundance results, and PICRUSt pathway predictions.
DOI: 10.17188/1269448
title: Materials Data on CaBi6(PO5)4 by Materials Project

description: CaBi6(PO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.70 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.42 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.73 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.27–2.78 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share a cornercorner with one OCaBi3 tetrahedra and edges with two OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Bi3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded to one Ca2+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCaBi3 tetrahedra.
DOI: 10.17188/1269449
title: Materials Data on Tl2OsCBr2OF3 by Materials Project

description: Os2Tl4COBr4F6CO crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four formaldehyde molecules and one Os2Tl4COBr4F6 sheet oriented in the (-1, 0, 2) direction. In the Os2Tl4COBr4F6 sheet, there are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Os–Br bond lengths. There are two shorter (2.02 Å) and one longer (2.12 Å) Os–F bond lengths. In the second Os1+ site, Os1+ is bonded in a 5-coordinate geometry to two Br1- and three F1- atoms. Both Os–Br bond lengths are 2.48 Å. There are a spread of Os–F bond distances ranging from 2.02–2.10 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Tl–F bond distances ranging from 2.66–2.97 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Tl–F bond distances ranging from 2.76–3.10 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two F1- atoms. Both Tl–F bond lengths are 2.91 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to one O2- and four F1- atoms. The Tl–O bond length is 3.19 Å. There are a spread of Tl–F bond distances ranging from 2.67–2.98 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.18 Å. O2- is bonded in a distorted single-bond geometry to one Tl1+ and one C4+ atom. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Os1+ atom. In the third Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to one Os1+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Os1+ and three Tl1+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Os1+ and three Tl1+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and three Tl1+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Os1+ and two equivalent Tl1+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Os1+ and two Tl1+ atoms.
DOI: 10.17188/1269451
title: Materials Data on K4GeS4 by Materials Project

description: K4GeS4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six KS6 octahedra, corners with three GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of K–S bond distances ranging from 3.21–3.42 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form distorted KS6 octahedra that share corners with six equivalent KS6 octahedra, corners with three equivalent GeS4 tetrahedra, edges with twelve KS6 octahedra, and a faceface with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are three shorter (3.31 Å) and three longer (3.40 Å) K–S bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. All Ge–S bond lengths are 2.25 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve equivalent KS6 octahedra and faces with four equivalent KS6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Ge–S bond lengths are 2.24 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six K1+ and one Ge4+ atom.