Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions

<table class="table-group" id="tab8"><tr><td><table class="table"><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr class="thead"><td class="align_left">Position</td><td class="align_center">Ln1</td><td class="align_center">Ln2</td></tr><tr><td class="thead-hr" colspan="3"><hr/></td></tr><tr><td class="align_left">Ed (<svg height="14.9472pt" id="M14" style="vertical-align:-3.9482pt" version="1.1" viewbox="-0.0498162 -10.999 27.315 14.9472" width="27.315pt" 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="M719 650H483V622C553 619 576 606 581 560C585 532 588 487 588 394V148H585L167 650H20V622C67 618 88 610 109 585C127 562 129 557 129 484V264C129 173 126 124 123 93C118 44 92 31 35 28V0H272V28C204 32 181 44 176 95C173 124 170 172 170 264V515H172L598 -9H629V394C629 487 631 532 635 563C639 606 663 619 719 622V650Z"></path></g><g transform="matrix(.013,0,0,-0.013,9.333,0)"><path d="M517 51L485 54C448 58 441 63 441 115V712C404 700 337 684 285 678V653C357 648 362 645 362 580V437C339 446 309 449 295 449C159 449 38 340 38 201C38 61 143 -12 223 -12C234 -12 261 -6 301 17L362 53V-12C420 9 495 22 517 26V51ZM362 85C338 67 301 51 266 51C201 51 128 109 128 228C128 373 212 411 259 411C296 411 338 395 362 360V85Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,16.259,-5.944)"><path d="M547 55L345 261L547 468L508 508L306 301L104 508L65 468L267 261L65 55L104 14L306 221L508 14L547 55Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,16.259,3.784)"><path d="M601 496C596 555 591 627 591 675H567C551 656 544 650 516 650H120C91 650 79 651 64 675H41C38 619 34 555 29 492H63C75 537 83 566 96 582C110 604 128 612 207 612H272V126C272 46 264 38 170 33V0H464V33C368 38 359 48 359 126V612H430C502 612 520 605 535 582C547 566 556 541 567 492L601 496Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.974,3.784)"><path d="M156 406V710C117 695 54 682 9 675V647C73 642 75 635 75 573V25C131 -2 180 -12 223 -12C359 -12 478 92 478 240C478 357 387 451 278 451C265 451 251 447 236 440L156 406ZM156 373C175 384 208 392 235 392C315 392 387 328 387 214C387 97 332 30 251 31C197 31 170 66 162 84C158 93 156 104 156 118V373Z"></path></g></svg>)</td><td class="align_center">0.50</td><td class="align_center">0.43</td></tr><tr><td class="align_left">Es</td><td class="align_center">1.09</td><td class="align_center">1.02</td></tr><tr class="table-tr"><td colspan="3"><hr class="tbody-hr"/></td></tr></table></td></tr></table>

<div>Energy of substitutional defect (Ed (<svg height="14.9472pt" id="M13" style="vertical-align:-3.9482pt" version="1.1" viewbox="-0.0498162 -10.999 27.315 14.9472" width="27.315pt" 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="M719 650H483V622C553 619 576 606 581 560C585 532 588 487 588 394V148H585L167 650H20V622C67 618 88 610 109 585C127 562 129 557 129 484V264C129 173 126 124 123 93C118 44 92 31 35 28V0H272V28C204 32 181 44 176 95C173 124 170 172 170 264V515H172L598 -9H629V394C629 487 631 532 635 563C639 606 663 619 719 622V650Z"></path></g><g transform="matrix(.013,0,0,-0.013,9.333,0)"><path d="M517 51L485 54C448 58 441 63 441 115V712C404 700 337 684 285 678V653C357 648 362 645 362 580V437C339 446 309 449 295 449C159 449 38 340 38 201C38 61 143 -12 223 -12C234 -12 261 -6 301 17L362 53V-12C420 9 495 22 517 26V51ZM362 85C338 67 301 51 266 51C201 51 128 109 128 228C128 373 212 411 259 411C296 411 338 395 362 360V85Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,16.259,-5.944)"><path d="M547 55L345 261L547 468L508 508L306 301L104 508L65 468L267 261L65 55L104 14L306 221L508 14L547 55Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,16.259,3.784)"><path d="M601 496C596 555 591 627 591 675H567C551 656 544 650 516 650H120C91 650 79 651 64 675H41C38 619 34 555 29 492H63C75 537 83 566 96 582C110 604 128 612 207 612H272V126C272 46 264 38 170 33V0H464V33C368 38 359 48 359 126V612H430C502 612 520 605 535 582C547 566 556 541 567 492L601 496Z"></path></g><g transform="matrix(.0091,0,0,-0.0091,21.974,3.784)"><path d="M156 406V710C117 695 54 682 9 675V647C73 642 75 635 75 573V25C131 -2 180 -12 223 -12C359 -12 478 92 478 240C478 357 387 451 278 451C265 451 251 447 236 440L156 406ZM156 373C175 384 208 392 235 392C315 392 387 328 387 214C387 97 332 30 251 31C197 31 170 66 162 84C158 93 156 104 156 118V373Z"></path></g></svg>)) and substitution process according to equation (<a href="https://static-preview.hindawi.com/articles/jchem/volume-2023/4479178/figures/#EEq1" target="_blank">1</a>) (Es), eV.</div>

Journal of Chemistry

tab8

Table 8

Table 8: Substitutions in Nd5−xTbxMo3O16+δ Series: Phase Formation, Atomistic Modeling, and Crystal Structure of Nd5Mo3O16+δ-Based Solid Solutions