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Wiktionary shows both forms as the infinitive. And I can find examples of both in context on Reversio, but I can't seem to see a theme that defines which one to use when. Is there a grammatical rule here? Or is it a "sounds better" situation and I am still not hearing that difference? Or something else?

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Is there a grammatical rule here?

The default one is with -ти, therefore if you search any verb then you use only this form. If we speak about any rule then you may check the [current] standard spelling:

§ 118. Неозначена форма дієслова (інфінітив)

Неозначена форма дієслова закінчується на -ти: гли́бшати, годува́ти, ду́мати, жи́ти, ки́нути, лі́зти, мандрува́ти, нести́, пекти́, пекти́ся (пекти́сь), ревти́, розумі́ти, стоя́ти, ходи́ти, хоті́ти.

Примітка 1. В усному мовленні, а часом і в художньому стилі вживають також і форму інфінітива на -ть, коли основа дієслова закінчується на голосний: брать, каза́ть, ки́нуть, терпі́ть, ходи́ть.

The rule basically says: -ти is only one, but you can meet -ть in colloquial and writing styles if itʼs after any vowel.

Or is it a "sounds better" situation

Yes, itʼs phonesthetics. ~[vowel]ть + the next word starts with a vowel or -ти + the word with consonant. Itʼs like English a ~ an or how you pronounce the with the next word.

Why this pair? The и which was the same as і — a «soft» vowel — sometimes changes to ь. So, you just remove a vowel but no the soft-status. Not only here, for compare, imperative verbs have the similar scheme: ходи ~ ходь. But not always, кинь cannʼt be reverted into кини, but the verb is «non-standard» itself. Kinda the same pattern is with о ~ ø: робимо ~ робим.

But just in case, if it isnʼt about any test or exam then you can just ingore but know about this thing, and use the main forms as -ти, -мо etc.

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