cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.25625/xfwdkb
title: Notations in Simulation Development: A Review of the Latest Research

description: Notations in Simulation Development: A Review of the Latest Research Dataset for ASIM 2021 Conference
DOI: 10.15468/kdk346
title: A New Perlodes Species And Its Subspecies From The Balkan Peninsula (Plecoptera: Perlodidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Kovács, Tibor, Vinçon, Gilles, Murányi, Dávid, Sivec, Ignac (2012): A New Perlodes Species And Its Subspecies From The Balkan Peninsula (Plecoptera: Perlodidae). Illiesia 8 (20): 182-192, DOI: http://doi.org/10.5281/zenodo.4753269
DOI: 10.15468/sgvjak
title: Taiwanese Species Of Cryptoperla (Plecoptera: Peltoperlidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Stark, Bill P., Sivec, Ignac (2007): Taiwanese Species Of Cryptoperla (Plecoptera: Peltoperlidae). Illiesia 3 (14): 150-156, DOI: http://doi.org/10.5281/zenodo.4754697
DOI: 10.15468/2azvuz
title: What Is Bolshecapnia Sasquatchi Ricker? Plus A New Species Of Bolshecapnia From Montana (Plecoptera: Capniidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Baumann, Richard W., Potter, David S. (2007): What Is Bolshecapnia Sasquatchi Ricker? Plus A New Species Of Bolshecapnia From Montana (Plecoptera: Capniidae). Illiesia 3 (15): 157-162, DOI: http://doi.org/10.5281/zenodo.4754713
DOI: 10.5281/zenodo.4758189
title: Example B0 data acquired on a GE scanner

description: Example B0 data acquired on a GE scanner
DOI: 10.5281/zenodo.4758188
title: Example B0 data acquired on a GE scanner

description: Example B0 data acquired on a GE scanner
DOI: 10.15468/d8z3u7
title: The Genus Chernokrilus Ricker (Plecoptera: Perlodidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Kondratieff, Boris C., Baumann, Richard W., Lee, Jonathan J. (2007): The Genus Chernokrilus Ricker (Plecoptera: Perlodidae). Illiesia 3 (16): 163-170, DOI: http://doi.org/10.5281/zenodo.4754721
DOI: 10.15468/tvw9fw
title: A New Species Of Neonemura (Plecoptera: Notonemouridae), And Records Of Stoneflies From Aisén Province, Region Xi, Chile

description: This dataset contains the digitized treatments in Plazi based on the original journal article Stark, Bill P., Morse, John C. (2013): A New Species Of Neonemura (Plecoptera: Notonemouridae), And Records Of Stoneflies From Aisén Province, Region Xi, Chile. Illiesia 9 (10): 110-115, DOI: http://doi.org/10.5281/zenodo.4753299
DOI: 10.5517/ccdc.csd.cc25s6w2
title: CCDC 2019274: Experimental Crystal Structure Determination

description: Related Article: Ovender Singh, Ankur Maji, Anshu Singh, Neetu Singh, Kaushik Ghosh|2021|Appl.Organomet.Chem.|35|e6177|doi:10.1002/aoc.6177
DOI: 10.5517/ccdc.csd.cc25s6z5
title: CCDC 2019277: Experimental Crystal Structure Determination

description: Related Article: Ovender Singh, Ankur Maji, Anshu Singh, Neetu Singh, Kaushik Ghosh|2021|Appl.Organomet.Chem.|35|e6177|doi:10.1002/aoc.6177
DOI: 10.5517/ccdc.csd.cc25s707
title: CCDC 2019278: Experimental Crystal Structure Determination

description: Related Article: Ovender Singh, Ankur Maji, Anshu Singh, Neetu Singh, Kaushik Ghosh|2021|Appl.Organomet.Chem.|35|e6177|doi:10.1002/aoc.6177
DOI: 10.5517/ccdc.csd.cc26hky7
title: CCDC 2040759: Experimental Crystal Structure Determination

description: Related Article: Hui Zheng, Ying Han, Jing Sun, Chao-Guo Yan|2021|Chin.Chem.Lett.|32|1683|doi:10.1016/j.cclet.2020.12.024
DOI: 10.5517/ccdc.csd.cc26hkz8
title: CCDC 2040760: Experimental Crystal Structure Determination

description: Related Article: Hui Zheng, Ying Han, Jing Sun, Chao-Guo Yan|2021|Chin.Chem.Lett.|32|1683|doi:10.1016/j.cclet.2020.12.024
DOI: 10.5517/ccdc.csd.cc26n9w2
title: CCDC 2045314: Experimental Crystal Structure Determination

description: Related Article: Hui Zheng, Ying Han, Jing Sun, Chao-Guo Yan|2021|Chin.Chem.Lett.|32|1683|doi:10.1016/j.cclet.2020.12.024
DOI: 10.5517/ccdc.csd.cc26t9r3
title: CCDC 2050115: Experimental Crystal Structure Determination

description: Related Article: Ping Zhang, Wenju Chang, Hongyun Jiao, Yanshang Kang, Wenxuan Zhao, Peipei Cui, Yong Liang, Wei-Yin Sun, Yi Lu|2021|Chin.Chem.Lett.|32|1717|doi:10.1016/j.cclet.2021.01.024
DOI: 10.5517/ccdc.csd.cc2227hx
title: CCDC 1908778: Experimental Crystal Structure Determination

description: Related Article: Jian Quan, Zhong-Hui Chen, Xu Zhang, Jin-Yun Wang, Li-Yi Zhang, Zhong-Ning Chen|2021|Inorg.Chem.Front.|8|2323|doi:10.1039/D1QI00111F
DOI: 10.5517/ccdc.csd.cc25ydbw
title: CCDC 2024248: Experimental Crystal Structure Determination

description: Related Article: Maxim I. Rogovoy, Alexey S. Berezin, Denis G. Samsonenko, Alexander V. Artem’ev|2021|Inorg.Chem.|60|6680|doi:10.1021/acs.inorgchem.1c00480
DOI: 10.5517/ccdc.csd.cc276kcd
title: CCDC 2061883: Experimental Crystal Structure Determination

description: Related Article: Vladimir O. Smirnov, Alexander D. Volodin, Alexander A. Korlyukov, Alexander D. Dilman|2021|Chem.Commun.|57|4823|doi:10.1039/D1CC01075A
DOI: 10.5517/ccdc.csd.cc276kdf
title: CCDC 2061884: Experimental Crystal Structure Determination

description: Related Article: Vladimir O. Smirnov, Alexander D. Volodin, Alexander A. Korlyukov, Alexander D. Dilman|2021|Chem.Commun.|57|4823|doi:10.1039/D1CC01075A
DOI: 10.5517/ccdc.csd.cc276kfg
title: CCDC 2061885: Experimental Crystal Structure Determination

description: Related Article: Vladimir O. Smirnov, Alexander D. Volodin, Alexander A. Korlyukov, Alexander D. Dilman|2021|Chem.Commun.|57|4823|doi:10.1039/D1CC01075A
DOI: 10.5517/ccdc.csd.cc25yd9v
title: CCDC 2024247: Experimental Crystal Structure Determination

description: Related Article: Maxim I. Rogovoy, Alexey S. Berezin, Denis G. Samsonenko, Alexander V. Artem’ev|2021|Inorg.Chem.|60|6680|doi:10.1021/acs.inorgchem.1c00480
DOI: 10.15468/mdunpu
title: Taenionema Jeanae, A New Species Of Stonefly From Southern California (Plecoptera: Taeniopterygidae)

description: This dataset contains the digitized treatments in Plazi based on the original journal article Baumann, Richard W., Nelson, C. Riley (2007): Taenionema Jeanae, A New Species Of Stonefly From Southern California (Plecoptera: Taeniopterygidae). Illiesia 3 (18): 174-177, DOI: http://doi.org/10.5281/zenodo.4754737
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n.2
title: 2,3-dimethylquinoxaline
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: This dataset contains experimental data from a sample (2,3-dimethylquinoxaline, InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,3-dimethylquinoxaline)
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 2.7 (s, 6H), 7.7 (dd, J = 6.4 Hz, J = 3.4 Hz, 2H), 8.0 (dt, J = 6.7 Hz, J = 3.4 Hz, 2H).
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n/chmo0000470.2
title: mass spectrometry (MS) (2,3-dimethylquinoxaline)
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 231 (11), 181 (47), 159 (11) [M+H]+, 158 (99) [M], 131 (56), 117 (99), 100 (14), 77 (16), 76 (27), 69 (100).HRMS–EI (m/z): [M]+ calcd for C10H10N2 158.0838; found 158.0836.
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,3-dimethylquinoxaline)
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 23.3 (+, 2C), 128.4 (+, 2C), 129.0 (+, 2C), 141.2 (Cquart, 2C), 153.6 (Cquart, 2C).
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (2,3-dimethylquinoxaline)
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3106, 3078, 3044, 3029, 3010, 2995, 2952, 2914, 2834, 1953, 1850, 1766, 1721, 1649, 1608, 1568, 1533, 1489, 1465, 1435, 1422, 1395, 1373, 1363, 1349, 1336, 1316, 1255, 1210, 1186, 1177, 1163, 1135, 1115, 1077, 1011, 987, 976, 905, 860, 819, 786, 758, 713, 670, 649, 611, 535, 496, 460, 426, 411, 394 cm–1.
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2,3-dimethylquinoxaline)
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fkhnzqfcdgoqgv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2,3-dimethylquinoxaline)
title: InChI=1S/C10H10N2/c1-7-8(2)12-10-6-4-3-5-9(10)11-7/h3-6H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.15468/68ef3c
title: Kamimuria Gressitti, A New Stonefly Species From China (Plecoptera: Perlidae), And New Records Of K. Atra From Vietnam

description: This dataset contains the digitized treatments in Plazi based on the original journal article Stark, Bill P., Sivec, Ignac (2013): Kamimuria Gressitti, A New Stonefly Species From China (Plecoptera: Perlidae), And New Records Of K. Atra From Vietnam. Illiesia 9 (11): 116-121, DOI: http://doi.org/10.5281/zenodo.4753305
DOI: 10.5281/zenodo.4758263
title: test csv

description: A test data file.
DOI: 10.17188/1679260
title: Materials Data on Tm2Si5Ni3 by Materials Project

description: Tm2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Tm3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Tm–Si bond distances ranging from 2.84–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.60 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.25–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Tm3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Tm3+, three Ni2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1679261
title: Materials Data on Li4Mn3V2Ni3O16 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: 10.17188/1679262
title: Materials Data on Na3SmMn3(AsO5)3 by Materials Project

description: Na3SmMn3(AsO5)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.09 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.51 Å) and six longer (2.55 Å) Sm–O bond lengths. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.13 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Mn3+, and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Sm3+, and two equivalent Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sm3+, one Mn3+, and one As5+ atom.
DOI: 10.17188/1679264
title: Materials Data on Cs2TlHgI6 by Materials Project

description: Cs2HgTlI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent TlI6 octahedra. All Cs–I bond lengths are 4.37 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.03 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.15 Å. I1- is bonded to four equivalent Cs1+, one Hg1+, and one Tl3+ atom to form a mixture of distorted edge, face, and corner-sharing ICs4TlHg octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1679265
title: Materials Data on TlNiO3 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: 10.17188/1679266
title: Materials Data on Sm2Co14B by Materials Project

description: Sm2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Sm–Co bond distances ranging from 2.95–3.24 Å. Both Sm–B bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 7-coordinate geometry to sixteen Co and one B atom. There are a spread of Sm–Co bond distances ranging from 2.95–3.30 Å. The Sm–B bond length is 2.82 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded to two Sm and ten Co atoms to form a mixture of distorted corner, edge, and face-sharing CoSm2Co10 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.34–2.58 Å. In the second Co site, Co is bonded to four Sm and eight Co atoms to form a mixture of corner and face-sharing CoSm4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Sm, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.70 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.02 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Sm and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Sm, seven Co, and one B atom. The Co–Co bond length is 2.51 Å. The Co–B bond length is 2.05 Å. In the sixth Co site, Co is bonded to three Sm and nine Co atoms to form distorted CoSm3Co9 cuboctahedra that share corners with fourteen CoSm2Co10 cuboctahedra, edges with three CoSm3Co9 cuboctahedra, and faces with twelve CoSm2Co10 cuboctahedra. The Co–Co bond length is 2.41 Å. B is bonded in a 6-coordinate geometry to three Sm and six Co atoms.
DOI: 10.17188/1679267
title: Materials Data on BO3 by Materials Project

description: BO3 crystallizes in the trigonal P3_2 space group. The structure is zero-dimensional and consists of six boric acid molecules. B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one B atom. In the second O site, O is bonded in a single-bond geometry to one B atom. In the third O site, O is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1679268
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ce4+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are two shorter (2.71 Å) and two longer (2.73 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1679269
title: Materials Data on Er2Fe6Co6P7 by Materials Project

description: Er2Fe6Co6P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Fe, six equivalent Co, and six equivalent P atoms. All Er–Fe bond lengths are 3.09 Å. All Er–Co bond lengths are 2.91 Å. All Er–P bond lengths are 2.83 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Fe, six Co, and six equivalent P atoms. All Er–Fe bond lengths are 2.96 Å. There are three shorter (3.06 Å) and three longer (3.20 Å) Er–Co bond lengths. All Er–P bond lengths are 2.84 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.52 Å. In the second Fe site, Fe is bonded to three Er and four P atoms to form distorted FeEr3P4 tetrahedra that share corners with two equivalent CoErP4 tetrahedra, corners with six equivalent FeEr3P4 tetrahedra, edges with two equivalent FeEr3P4 tetrahedra, edges with two equivalent CoErP4 tetrahedra, faces with two equivalent FeEr3P4 tetrahedra, and faces with two equivalent CoErP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.31 Å) Fe–P bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to three Er and four P atoms. There are a spread of Co–P bond distances ranging from 2.23–2.31 Å. In the second Co site, Co is bonded to one Er and four P atoms to form distorted CoErP4 tetrahedra that share corners with two equivalent FeEr3P4 tetrahedra, corners with six equivalent CoErP4 tetrahedra, edges with two equivalent FeEr3P4 tetrahedra, and faces with two equivalent FeEr3P4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.14–2.28 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 3-coordinate geometry to six equivalent Fe and three equivalent Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Er, three Fe, and four Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Er, four Fe, and three Co atoms.
DOI: 10.17188/1679270
title: Materials Data on NaV4Cd3O12 by Materials Project

description: NaV4Cd3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. There are two inequivalent V+4.25+ sites. In the first V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the second V+4.25+ site, V+4.25+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.66 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.27–2.67 Å. In the third Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.67 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two V+4.25+ and three Cd2+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two V+4.25+, and two Cd2+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent V+4.25+, and one Cd2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+4.25+ and two Cd2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent V+4.25+ and two Cd2+ atoms.
DOI: 10.17188/1679271
title: Materials Data on LiZn2Ru by Materials Project

description: LiRuZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiRuZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.62 Å. Ru is bonded in a linear geometry to two equivalent Zn atoms. Both Ru–Zn bond lengths are 2.49 Å. Zn is bonded in a linear geometry to one Li and one Ru atom.
DOI: 10.17188/1679272
title: Materials Data on Li4Nb2V3Cu3O16 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: 10.17188/1679273
title: Materials Data on BaHg2Bi by Materials Project

description: BaHg2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Bi atoms. All Ba–Hg bond lengths are 3.49 Å. All Ba–Bi bond lengths are 4.02 Å. Hg is bonded to four equivalent Ba and four equivalent Bi atoms to form a mixture of edge, face, and corner-sharing HgBa4Bi4 tetrahedra. All Hg–Bi bond lengths are 3.49 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Ba and eight equivalent Hg atoms.