Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6 + 18MX Based on Quantum-Chemical Calculations (X: F, Cl)

<div>Interaction energy <svg height="12.7178pt" id="M44" style="vertical-align:-3.42947pt" version="1.1" viewbox="-0.0498162 -9.28833 36.2443 12.7178" width="36.2443pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M593 650H142L136 622C219 616 224 611 209 531L130 120C114 39 108 34 23 28L17 0H501C518 32 557 130 568 158L540 169C519 132 495 93 469 70C439 43 409 35 332 35C272 35 241 37 225 50C211 61 211 89 222 149L253 320H350C441 320 443 312 441 239H471L510 434H481C455 366 448 358 360 358H260L303 572C311 613 312 615 348 615H431C509 615 522 603 532 581C544 555 546 531 545 491L574 493C583 555 592 631 593 650Z" id="g113-70"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="616" vert-adv-y="616"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,7.943,3.132)"><path d="M138 535C169 535 191 560 191 589C191 620 168 644 139 644S85 620 85 589C85 560 110 535 138 535ZM257 0V30C192 35 185 43 185 109V453C142 435 94 422 40 414V386C101 378 104 372 104 311V109C104 41 97 35 33 30V0H257Z" id="g58-103"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="275" vert-adv-y="275"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,10.446,3.132)"><path d="M532 0V30C473 38 467 38 467 107V298C467 395 416 451 336 451C307 451 279 439 251 420C226 404 205 389 185 374V453C142 434 94 422 43 413V386C98 378 104 373 104 309V107C104 41 100 38 31 30V0H251V30C191 35 185 40 185 107V337C216 364 255 389 295 389C360 389 386 347 386 276V110C386 44 380 35 321 30V0H532Z" id="g58-108"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="557" vert-adv-y="557"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,15.332,3.132)"><path d="M303 37L293 66C280 59 256 49 231 49S173 63 173 143V396H281C294 404 298 428 287 439H173V575L158 577L92 509V439H46L17 408L22 396H92V107C92 27 128 -12 192 -12C203 -12 218 -9 237 2L303 37Z" id="g58-114"></path><glyph.data ascent="1007" descent="-369" horiz-adv-x="312" vert-adv-y="312"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,18.708,0)"><path d="M300 -147C201 -63 143 98 143 270S200 602 300 686L282 710C136 610 70 450 70 271V270C70 89 136 -72 282 -170L300 -147Z" id="g113-41"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="346" vert-adv-y="346"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,23.206,0)"><path d="M619 670C619 686 593 712 555 712S459 686 410 634S335 504 320 430H250L219 400L222 388H312L258 73C223 -133 201 -166 187 -180C175 -191 158 -199 140 -199C123 -199 88 -188 74 -172C68 -166 63 -164 54 -171C38 -185 23 -201 23 -215C23 -236 60 -261 93 -261C122 -261 161 -247 207 -200C268 -138 300 -71 337 94C365 220 376 277 394 387L501 399L521 430H401C432 623 464 665 501 665C524 665 544 651 567 627C577 617 583 618 592 625C601 631 619 651 619 670Z" id="g113-103"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="642" vert-adv-y="642"></glyph.data></g><g transform="matrix(.013,0,0,-0.013,31.558,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z" id="g113-42"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="346" vert-adv-y="346"></glyph.data></g></svg> (kJ/mol) of the (M+<svg height="12.5794pt" id="M45" style="vertical-align:-3.29107pt" version="1.1" viewbox="-0.0498162 -9.28833 9.78928 12.5794" width="9.78928pt" xmlns="http://www.w3.org/2000/svg" xmlns:xlink="http://www.w3.org/1999/xlink"><g transform="matrix(.013,0,0,-0.013,0,0)"><path d="M275 270C275 450 212 609 64 710L45 686C145 604 203 442 203 270S147 -63 45 -147L64 -170C213 -68 275 89 275 270Z" id="g113-42"></path><glyph.data ascent="3473" descent="-2876" horiz-adv-x="346" vert-adv-y="346"></glyph.data></g><g transform="matrix(.0091,0,0,-0.0091,4.515,3.132)"><path d="M504 89L488 119C453 85 428 69 416 69C408 69 405 75 412 102L462 304C492 438 460 451 436 451S388 441 356 423C311 397 229 336 170 256H168L189 340C208 418 200 451 177 451C144 451 82 413 24 352L40 322C65 345 98 369 108 369C114 369 119 363 112 335L28 -3L36 -12C54 -3 83 4 112 10C125 73 138 122 153 174C205 258 328 382 376 382C395 382 399 369 384 305L330 93C312 25 323 -12 351 -12C378 -12 439 21 504 89Z" id="g50-111"></path><glyph.data ascent="3443" descent="-2856" horiz-adv-x="512" vert-adv-y="512"></glyph.data></g></svg>⋅[CrCl6]3− species in systems II M3CrCl6 + 18MCl versus the number of OS cations for (1) Na, (2) K, and (3) Cs.</div>

Journal of Chemistry

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Figure 3

Figure 3: Comparison of Model Systems (M+)n·[CrX63−] and M3CrX6 + 18MX Based on Quantum-Chemical Calculations (X: F, Cl)