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After New Spain won independence from Spain, it was decided that the new country would be named after its capital, Mexico City, which was founded in 1524 on top of the ancient Aztec capital of México-Tenochtitlan. The origin of the name of the city comes from the Nahuatl language, where Mextli or Mēxihtli, a secret name for the god of war and patron of the Aztecs, Huitzilopochtli, in which case Mēxihco means "Place where Mēxihtli lives". Another hypothesis is that the word Mēxihco derives from the mētztli ("moon"), xictli ("navel", "center" or "son"), and the suffix -co (place), in which case it means "Place at the center of the moon" or "Place at the center of the Lake Moon", in reference to Lake Texcoco. The system of interconnected lakes, of which Texcoco was at the center, had the form of a rabbit, the same image that the Aztecs saw in the moon. Tenochtitlan was located at the center (or navel) of the lake (or rabbit/moon).^[18] Still another hypothesis suggests that it is derived from Mēctli, the goddess of maguey.

The name of the city was transliterated to Spanish as México with the phonetic value of the x in Medieval Spanish, which represented the voiceless postalveolar fricative /ʃ/. This sound, as well as the voiced postalveolar fricative /ʒ/, represented by a j, evolved into a voiceless velar fricative /x/ during the sixteenth century.^[19] This led to the use of the variant Méjico in many publications in Spanish, most notably in Spain, whereas in Mexico and some other Spanish–speaking countries México was the preferred spelling. In recent years the Real Academia Española, which regulates the Spanish language, determined that both variants are acceptable in Spanish but that the normative recommended spelling is México.^[20] The majority of publications in all Spanish-speaking countries now adhere to the new norm, even though the alternative variant is still occasionally used.^[21] In English, the x in Mexico represents neither the original nor the current sound, but the consonant cluster /ks/. The official name of the country has had some changes since its creation, starting as the First Mexican Empire proceed by the Second Mexican Empire then the Mexican Republic and finally as the United Mexican States.^[18]