Materials Data on Ca11Tl9O24 by Materials Project

Abstract

Ca11Tl9O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are eleven inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with four CaO6 octahedra, corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 18–72°. There are a spread of Ca–O bond distances ranging from 2.45–2.64 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.46–2.73 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.48 Å. In the fifth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 8–64°. There are a spread of Ca–O bond distances ranging from 2.34–2.53 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with two equivalent CaO6 octahedra, edges with four TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–63°. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. In the seventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 7–64°. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four CaO6 octahedra, edges with three equivalent CaO6 octahedra, edges with six TlO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–64°. There are a spread of Ca–O bond distances ranging from 2.35–2.47 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one TlO6 octahedra, corners with three CaO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with three equivalent CaO6 octahedra, and edges with six TlO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Ca–O bond distances ranging from 2.37–2.44 Å. In the tenth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.80 Å. In the eleventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.76 Å. There are five inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with three TlO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, edges with four TlO6 octahedra, and edges with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.64 Å. In the second Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with four CaO6 octahedra, edges with four TlO6 octahedra, and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tl–O bond distances ranging from 2.16–2.52 Å. In the third Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with two CaO6 octahedra, corners with two equivalent TlO6 octahedra, corners with two equivalent CaO7 pentagonal bipyramids, edges with two equivalent CaO6 octahedra, and edges with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 6–63°. There are a spread of Tl–O bond distances ranging from 2.28–2.52 Å. In the fourth Tl site, Tl is bonded to six O atoms to form TlO6 octahedra that share corners with four TlO6 octahedra, edges with three CaO6 octahedra, and edges with five TlO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tl–O bond distances ranging from 2.16–2.51 Å. In the fifth Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share a cornercorner with one CaO6 octahedra, corners with four TlO6 octahedra, edges with three TlO6 octahedra, and edges with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. There are a spread of Tl–O bond distances ranging from 2.25–2.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded to two Ca and four equivalent Tl atoms to form OCa2Tl4 octahedra that share corners with four OCa2Tl4 octahedra, corners with four equivalent OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, and edges with eight OCa4Tl square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the second O site, O is bonded to four Ca and two equivalent Tl atoms to form OCa4Tl2 octahedra that share corners with four equivalent OCa4Tl square pyramids, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with six OCa4Tl2 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with four OCa2Tl2 tetrahedra. In the third O site, O is bonded to two Ca and two equivalent Tl atoms to form distorted OCa2Tl2 tetrahedra that share corners with four OCaTl5 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. In the fourth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the fifth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, edges with three OCa4Tl square pyramids, and edges with two OCa3Tl2 trigonal bipyramids. In the sixth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three OCa2Tl4 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa3Tl2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–41°. In the seventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eighth O site, O is bonded to one Ca and five Tl atoms to form OCaTl5 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with four OCa3Tl2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O site, O is bonded to four Ca and one Tl atom to form OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with five OCa4Tl2 octahedra, edges with three OCa4Tl square pyramids, and an edgeedge with one OCa3Tl2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–6°. In the tenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl square pyramids that share corners with two equivalent OCa4Tl2 octahedra, corners with two OCa2Tl2 tetrahedra, corners with five OCa4Tl trigonal bipyramids, edges with five OCa2Tl4 octahedra, edges with two equivalent OCa4Tl square pyramids, and edges with two OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–6°. In the eleventh O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCaTl3 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the twelfth O site, O is bonded to two Ca and four Tl atoms to form OCa2Tl4 octahedra that share corners with two equivalent OCa2Tl4 octahedra, corners with four OCa2Tl2 tetrahedra, edges with five OCa4Tl2 octahedra, edges with four OCa4Tl square pyramids, an edgeedge with one OCa2Tl2 tetrahedra, and edges with two equivalent OCa4Tl trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O site, O is bonded to four Ca and one Tl atom to form distorted OCa4Tl trigonal bipyramids that share corners with three OCa4Tl2 octahedra, corners with four OCa4Tl square pyramids, corners with four OCa2Tl2 tetrahedra, corners with two equivalent OCa3Tl2 trigonal bipyramids, edges with two OCa2Tl4 octahedra, edges with two OCa4Tl square pyramids, and edges with three OCa4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–43°. In the fourteenth O site, O is bonded to three Ca and two Tl atoms to form distorted OCa3Tl2 trigonal bipyramids that share corners with three equivalent OCa4Tl square pyramids, corners with two OCa2Tl2 tetrahedra, corners with four OCa3Tl2 trigonal bipyramids, edges with four OCa2Tl4 octahedra, an edgeedge with one OCa4Tl square pyramid, and edges with four OCa3Tl2 trigonal bipyramids. In the fifteenth O site, O is bonded to two Ca and two equivalent Tl atoms to form OCa2Tl2 tetrahedra that share corners with four OCa2Tl4 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCaTl3 tetrahedra, corners with six OCa3Tl2 trigonal bipyramids, and edges with three OCa4Tl2 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. In the sixteenth O site, O is bonded to one Ca and three Tl atoms to form distorted OCaTl3 tetrahedra that share corners with four OCaTl5 octahedra, corners with two equivalent OCa4Tl square pyramids, corners with two equivalent OCa2Tl2 tetrahedra, corners with six