{"id":12500,"date":"2014-05-02T09:05:22","date_gmt":"2014-05-02T08:05:22","guid":{"rendered":"http:\/\/www.ch.imperial.ac.uk\/rzepa\/blog\/?p=12500"},"modified":"2023-09-16T19:49:15","modified_gmt":"2023-09-16T18:49:15","slug":"trigonal-bipyramidal-or-square-pyramidal-another-ten-minute-exploration","status":"publish","type":"post","link":"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=12500","title":{"rendered":"Trigonal bipyramidal or square pyramidal: Another ten minute exploration."},"content":{"rendered":"
\n

\n\tThis is rather cranking the handle, but taking my previous post<\/a> and altering the search definition of the crystal structure database from 4- to 5-coordinate metals, one gets the following.\n<\/p>\n

\"Fe

Fe …<\/p><\/div>\n

\"Co

Co …<\/p><\/div>\n

\"Ni

Ni …<\/p><\/div>\n

\"Cu

Cu …<\/p><\/div>\n

\n\tTrigonal bipyramidal coordination has angles of 90, 120 and 180°. Square pyramidal has no 120° angles, and the 180° angles might be somewhat reduced. Thus the Fe and Co series have plenty of 120, whereas the Ni and Cu series hardly any. The Ni series has many 160° values. It is clearly a serious issue that attempting any correlation with the spin states is going to be a lot of really hard work (I might next do another simple search where bond lengths can be shown to very closely correlate with low\/medium\/high spin states). I will not be trying a more finely grained analysis of the above plots; I just wanted to point out how very simple and quick they are to generate.\n<\/p>\n

\n

Acknowledgments<\/h4>\n

This post has been cross-posted in PDF format at Authorea<\/a>.<\/p>\n\n<\/div> ","protected":false},"excerpt":{"rendered":"

This is rather cranking the handle, but taking my previous post and altering the search definition of the crystal structure database from 4- to 5-coordinate metals, one gets the following. Trigonal bipyramidal coordination has angles of 90, 120 and 180°. Square pyramidal has no 120° angles, and the 180° angles might be somewhat reduced. Thus […]<\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"jetpack_post_was_ever_published":false,"_jetpack_newsletter_access":"","_jetpack_dont_email_post_to_subs":false,"_jetpack_newsletter_tier_id":0,"_jetpack_memberships_contains_paywalled_content":false,"_jetpack_memberships_contains_paid_content":false,"activitypub_content_warning":"","activitypub_content_visibility":"","activitypub_max_image_attachments":5,"activitypub_interaction_policy_quote":"anyone","activitypub_status":"","footnotes":"","jetpack_publicize_message":"","jetpack_publicize_feature_enabled":true,"jetpack_social_post_already_shared":true,"jetpack_social_options":{"image_generator_settings":{"template":"highway","default_image_id":0,"font":"","enabled":false},"version":2}},"categories":[2,1745,1],"tags":[1212,1001],"ppma_author":[2661],"class_list":["post-12500","post","type-post","status-publish","format-standard","hentry","category-chemical-it","category-crystal_structure_mining","category-general","tag-fe-and-co","tag-search-definition"],"yoast_head":"\nTrigonal bipyramidal or square pyramidal: Another ten minute exploration. - Henry Rzepa's Blog<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.ch.ic.ac.uk\/rzepa\/blog\/?p=12500\" \/>\n<meta property=\"og:locale\" content=\"en_GB\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Trigonal bipyramidal or square pyramidal: Another ten minute exploration. - Henry Rzepa's Blog\" \/>\n<meta property=\"og:description\" content=\"This is rather cranking the handle, but taking my previous post and altering the search definition of the crystal structure database from 4- to 5-coordinate metals, one gets the following. Trigonal bipyramidal coordination has angles of 90, 120 and 180°. Square pyramidal has no 120° angles, and the 180° angles might be somewhat reduced. 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