cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc25dlx3
title: CCDC 2008115: Experimental Crystal Structure Determination

description: Related Article: Maitri Bhattacharjee, Smriti Rekha Boruah, R.N. Dutta Purkayastha, Rakesh Ganguly, Debasish Maiti, Antonio Franconetti, Antonio Frontera, Alexander M. Kirillov, Shubhamoy Chowdhury, Subhadip Roy, Priyatosh Nath|2021|Inorg.Chim.Acta|518|120235|doi:10.1016/j.ica.2020.120235
DOI: 10.5517/ccdc.csd.cc25dlz5
title: CCDC 2008117: Experimental Crystal Structure Determination

description: Related Article: Maitri Bhattacharjee, Smriti Rekha Boruah, R.N. Dutta Purkayastha, Rakesh Ganguly, Debasish Maiti, Antonio Franconetti, Antonio Frontera, Alexander M. Kirillov, Shubhamoy Chowdhury, Subhadip Roy, Priyatosh Nath|2021|Inorg.Chim.Acta|518|120235|doi:10.1016/j.ica.2020.120235
DOI: 10.17188/1741572
title: Materials Data on YTmTl2 by Materials Project

description: TmYTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.27 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Y–Tl bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Y atoms.
DOI: 10.17188/1741573
title: Materials Data on Na2TmPWO8 by Materials Project

description: Na2TmWPO8 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.90 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.25–2.43 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.80 Å) and two longer (1.83 Å) W–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Tm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Tm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Tm3+, and one W6+ atom.
DOI: 10.5517/ccdc.csd.cc25kvcz
title: CCDC 2013151: Experimental Crystal Structure Determination

description: Related Article: Binghao Han, Yongxin Liu, Chunyu Feng, Shaofeng Liu, Zhibo Li|2021|Organometallics|40|242|doi:10.1021/acs.organomet.0c00739
DOI: 10.5517/ccdc.csd.cc25kvd0
title: CCDC 2013152: Experimental Crystal Structure Determination

description: Related Article: Binghao Han, Yongxin Liu, Chunyu Feng, Shaofeng Liu, Zhibo Li|2021|Organometallics|40|242|doi:10.1021/acs.organomet.0c00739
DOI: 10.17188/1741574
title: Materials Data on Na3Mn2P2(CO7)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: 10.5517/ccdc.csd.cc25kvf1
title: CCDC 2013153: Experimental Crystal Structure Determination

description: Related Article: Binghao Han, Yongxin Liu, Chunyu Feng, Shaofeng Liu, Zhibo Li|2021|Organometallics|40|242|doi:10.1021/acs.organomet.0c00739
DOI: 10.5517/ccdc.csd.cc25kvg2
title: CCDC 2013154: Experimental Crystal Structure Determination

description: Related Article: Binghao Han, Yongxin Liu, Chunyu Feng, Shaofeng Liu, Zhibo Li|2021|Organometallics|40|242|doi:10.1021/acs.organomet.0c00739
DOI: 10.17188/1741575
title: Materials Data on Li5Co3O8 by Materials Project

description: Li5Co3O8 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.09–2.14 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.05 Å) and two longer (2.07 Å) Li–O bond lengths. There are two inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.95–2.03 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There is four shorter (1.89 Å) and two longer (1.93 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Co+3.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three Co+3.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to four Li1+ and two equivalent Co+3.67+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.5517/ccdc.csd.cc25mn0h
title: CCDC 2014876: Experimental Crystal Structure Determination

description: Related Article: Federica Bianchi, Fabio Fornari, Nicolò Riboni, Costanza Spadini, Clotilde Silvia Cabassi, Mattia Iannarelli, Claudia Carraro, Paolo Pio Mazzeo, Alessia Bacchi, Serena Orlandini, Sandra Furlanetto, Maria Careri|2021|Food Chem.|347|129051|doi:10.1016/j.foodchem.2021.129051
DOI: 10.17188/1741576
title: Materials Data on Ta2CuRe by Materials Project

description: Ta2ReCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ta2ReCu ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to one Re and one Cu atom. The Ta–Re bond length is 2.28 Å. The Ta–Cu bond length is 2.61 Å. Re is bonded in a linear geometry to two equivalent Ta atoms. Cu is bonded in a linear geometry to two equivalent Ta atoms.
DOI: 10.17188/1741577
title: Materials Data on Li3Ni(PO4)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: 10.17188/1741578
title: Materials Data on TiVCuS4 by Materials Project

description: TiVCuS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent TiS6 octahedra, and edges with four equivalent VS6 octahedra. All Ti–S bond lengths are 2.44 Å. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent VS6 octahedra, and edges with four equivalent TiS6 octahedra. There are four shorter (2.42 Å) and two longer (2.43 Å) V–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent TiS6 octahedra and corners with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Cu–S bond lengths are 2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one V3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent V3+, and one Cu1+ atom.
DOI: 10.5517/ccdc.csd.cc25w61b
title: CCDC 2022131: Experimental Crystal Structure Determination

description: Related Article: Sarah Kirchhecker, Andrea Dell'Acqua, Astrid Angenvoort, Anke Spannenberg, Kenji Ito, Sergey Tin, Andreas Taden, Johannes G. de Vries|2021|Green Chemistry|23|957|doi:10.1039/D0GC04093B
DOI: 10.17188/1741579
title: Materials Data on BaLaMnSnO6 by Materials Project

description: BaLaMnSnO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.18 Å. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.88 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Mn–O bond distances ranging from 1.98–2.37 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–30°. There are a spread of Sn–O bond distances ranging from 2.04–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Mn3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, one Mn3+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Mn3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, one Mn3+, and one Sn4+ atom.
DOI: 10.17188/1741580
title: Materials Data on FePO4 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: 10.17188/1741582
title: Materials Data on CsIn3H6(Se3O10)2 by Materials Project

description: CsIn3H6(Se3O10)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (3.08 Å) and two longer (3.14 Å) Cs–O bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.12–2.25 Å. In the second In3+ site, In3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of In–O bond distances ranging from 2.16–2.25 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one In3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one In3+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one H1+, and one Se4+ atom.
DOI: 10.17188/1741583
title: Materials Data on LiFe2(BO3)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: 10.17188/1741584
title: Materials Data on K2AlAgCl6 by Materials Project

description: K2AgAlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AgCl6 octahedra, and faces with four equivalent AlCl6 octahedra. All K–Cl bond lengths are 3.59 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent AlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.72 Å. Al3+ is bonded to six equivalent Cl1- atoms to form AlCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–Cl bond lengths are 2.35 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Ag1+, and one Al3+ atom.
DOI: 10.17188/1741585
title: Materials Data on Mg7Si4 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: 10.17188/1741586
title: Materials Data on Hf5CoP3 by Materials Project

description: Hf5CoP3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to one Co and five P atoms. The Hf–Co bond length is 2.73 Å. There are a spread of Hf–P bond distances ranging from 2.65–2.71 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Co and four P atoms. There are two shorter (2.68 Å) and one longer (2.87 Å) Hf–Co bond lengths. There are a spread of Hf–P bond distances ranging from 2.65–2.79 Å. In the third Hf site, Hf is bonded in a 4-coordinate geometry to one Co and four P atoms. The Hf–Co bond length is 2.67 Å. There are a spread of Hf–P bond distances ranging from 2.66–3.22 Å. In the fourth Hf site, Hf is bonded to five P atoms to form distorted edge-sharing HfP5 trigonal bipyramids. There are a spread of Hf–P bond distances ranging from 2.66–2.72 Å. In the fifth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Co and four P atoms. Both Hf–Co bond lengths are 2.53 Å. There are a spread of Hf–P bond distances ranging from 2.68–2.75 Å. Co is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Co–P bond lengths are 2.31 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to eight Hf atoms. In the second P site, P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Co atoms. In the third P site, P is bonded to seven Hf atoms to form distorted edge-sharing PHf7 pentagonal bipyramids.
DOI: 10.5517/ccdc.csd.cc25xspl
title: CCDC 2023670: Experimental Crystal Structure Determination

description: Related Article: Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Mohd Nazish, Massimiliano Morganti, Christian Köhler, Jiali Cai, Lili Zhao, Regine Herbst-Irmer, Dietmar Stalke, Gernot Frenking, Herbert W. Roesky|2021|J.Am.Chem.Soc.|143|1301|doi:10.1021/jacs.0c12084
DOI: 10.5517/ccdc.csd.cc25xsqm
title: CCDC 2023671: Experimental Crystal Structure Determination

description: Related Article: Mujahuddin M. Siddiqui, Samir Kumar Sarkar, Mohd Nazish, Massimiliano Morganti, Christian Köhler, Jiali Cai, Lili Zhao, Regine Herbst-Irmer, Dietmar Stalke, Gernot Frenking, Herbert W. Roesky|2021|J.Am.Chem.Soc.|143|1301|doi:10.1021/jacs.0c12084
DOI: 10.17188/1741587
title: Materials Data on MgAu5 by Materials Project

description: MgAu5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg2+ is bonded to twelve Au+0.40- atoms to form a mixture of edge and corner-sharing MgAu12 cuboctahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Mg–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a distorted bent 150 degrees geometry to two equivalent Mg2+ atoms. In the second Au+0.40- site, Au+0.40- is bonded in a distorted trigonal planar geometry to three equivalent Mg2+ atoms.
DOI: 10.5517/ccdc.csd.cc25yy25
title: CCDC 2024767: Experimental Crystal Structure Determination

description: Related Article: Shangqing Xie, Yanhong Dong, Xinyu Du, Qingqing Fan, Haiquan Yang, Xiaoyan Li, Hongjian Sun, Olaf Fuhr, Dieter Fenske|2021|Organometallics|40|286|doi:10.1021/acs.organomet.0c00766
DOI: 10.25573/data.13578164.v1
title: Blast2GO GFF file for workflow 1 (AUGUSTUS), both datasets

description: GFF files for dataset 1 (single sample RNA-seq) and dataset 2 (47 sample RNA-seq) using standalone AUGUSTUS pipeline (workflow 1)
DOI: 10.17188/1741588
title: Materials Data on La6Zn(SiS7)2 by Materials Project

description: La6Zn(SiS7)2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.86–3.18 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.88–3.12 Å. Zn2+ is bonded in an octahedral geometry to six S2- atoms. There are three shorter (2.61 Å) and three longer (2.62 Å) Zn–S bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.10 Å) and three longer (2.15 Å) Si–S bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.11 Å) and three longer (2.15 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a distorted tetrahedral geometry to three equivalent La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four La3+ and one Zn2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom.
DOI: 10.25573/data.13578164
title: Blast2GO GFF file for workflow 1 (AUGUSTUS), both datasets

description: GFF files for dataset 1 (single sample RNA-seq) and dataset 2 (47 sample RNA-seq) using standalone AUGUSTUS pipeline (workflow 1)
DOI: 10.17188/1741589
title: Materials Data on LiFe2(PO4)3 by Materials Project

description: LiFe2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.19–2.31 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–49°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–41°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a linear geometry to one Fe and one P atom.
DOI: 10.17188/1741590
title: Materials Data on CoAgO3 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: 10.5517/ccdc.csd.cc25dly4
title: CCDC 2008116: Experimental Crystal Structure Determination

description: Related Article: Maitri Bhattacharjee, Smriti Rekha Boruah, R.N. Dutta Purkayastha, Rakesh Ganguly, Debasish Maiti, Antonio Franconetti, Antonio Frontera, Alexander M. Kirillov, Shubhamoy Chowdhury, Subhadip Roy, Priyatosh Nath|2021|Inorg.Chim.Acta|518|120235|doi:10.1016/j.ica.2020.120235