DOI: 10.17188/1681537
title: Materials Data on Ca3La32(OsI12)5 by Materials Project

description: Ca3La32(OsI12)5 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six I atoms to form CaI6 octahedra that share edges with six LaOsI5 octahedra. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–I bond lengths. In the second Ca site, Ca is bonded to six I atoms to form CaI6 octahedra that share edges with six LaOsI5 octahedra. There are two shorter (3.16 Å) and four longer (3.17 Å) Ca–I bond lengths. There are sixteen inequivalent La sites. In the first La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.25–3.49 Å. In the second La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.24–3.50 Å. In the third La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.24–3.50 Å. In the fourth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra and edges with six LaI6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.25–3.49 Å. In the fifth La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.85 Å. There are a spread of La–I bond distances ranging from 3.25–3.50 Å. In the sixth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.25–3.49 Å. In the seventh La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.49 Å. In the eighth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.88 Å. There are a spread of La–I bond distances ranging from 3.24–3.49 Å. In the ninth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra and edges with six LaI6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.87 Å. There are a spread of La–I bond distances ranging from 3.23–3.49 Å. In the tenth La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.25–3.50 Å. In the eleventh La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.25–3.49 Å. In the twelfth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.24–3.50 Å. In the thirteenth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.24–3.50 Å. In the fourteenth La site, La is bonded to one Os and five I atoms to form LaOsI5 octahedra that share corners with three LaOsI5 octahedra and edges with six LaI6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.86 Å. There are a spread of La–I bond distances ranging from 3.24–3.49 Å. In the fifteenth La site, La is bonded to one Os and five I atoms to form a mixture of corner and edge-sharing LaOsI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The La–Os bond length is 2.85 Å. There are a spread of La–I bond distances ranging from 3.25–3.50 Å. In the sixteenth La site, La is bonded to six I atoms to form edge-sharing LaI6 octahedra. There are five shorter (3.19 Å) and one longer (3.20 Å) La–I bond lengths. There are three inequivalent Os sites. In the first Os site, Os is bonded in an octahedral geometry to six La atoms. In the second Os site, Os is bonded in an octahedral geometry to six La atoms. In the third Os site, Os is bonded in an octahedral geometry to six La atoms. There are thirty inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the second I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the third I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the tenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the eleventh I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the twelfth I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to one Ca and two La atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to three La atoms. In the sixteenth I site, I is bonded in a T-shaped geometry to three La atoms. In the seventeenth I site, I is bonded in a T-shaped geometry to three La atoms. In the eighteenth I site, I is bonded in a T-shaped geometry to three La atoms. In the nineteenth I site, I is bonded in a T-shaped geometry to three La atoms. In the twentieth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-first I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-second I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-third I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-fourth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-fifth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-sixth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-seventh I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-eighth I site, I is bonded in a T-shaped geometry to three La atoms. In the twenty-ninth I site, I is bonded in a T-shaped geometry to three La atoms. In the thirtieth I site, I is bonded in a T-shaped geometry to three La atoms.