Materials Data on Ba6YI15 by Materials Project
Ba6YI15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form a mixture of distorted edge and corner-sharing BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–35°. There are a spread of Ba–I bond distances ranging from 3.34–3.80 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with three equivalent BaI6 octahedra, a cornercorner with one BaI5 trigonal bipyramid, a cornercorner with one YI5 trigonal bipyramid, and edges with three BaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 10–35°. There are a spread of Ba–I bond distances ranging from 3.29–3.67 Å. In the third Ba2+ site, Ba2+ is bonded to five I1- atoms to form distorted BaI5 trigonal bipyramids that share corners with three BaI6 octahedra, a cornercorner with one BaI6 pentagonal pyramid, a cornercorner with one YI5 trigonal bipyramid, an edgeedge with one BaI6 octahedra, and an edgeedge with one BaI5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–72°. There are a spread of Ba–I bond distances ranging from 3.40–3.46 Å. In the fourth Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share a cornercorner with one BaI6 pentagonal pyramid, a cornercorner with one YI5 trigonal bipyramid, corners with two equivalent BaI5 trigonal bipyramids, edges with two BaI6 octahedra, and an edgeedge with one BaI5 trigonal bipyramid. There are a spread of Ba–I bond distances ranging from 3.42–3.52 Å. In the fifth Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share a cornercorner with one BaI6 octahedra, corners with two equivalent BaI6 pentagonal pyramids, a cornercorner with one YI5 trigonal bipyramid, edges with three BaI6 octahedra, and edges with two BaI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ba–I bond distances ranging from 3.40–3.61 Å. In the sixth Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 pentagonal pyramids that share corners with two equivalent BaI6 pentagonal pyramids, a cornercorner with one BaI5 trigonal bipyramid, a cornercorner with one YI5 trigonal bipyramid, edges with three BaI6 octahedra, and edges with two BaI6 pentagonal pyramids. There are a spread of Ba–I bond distances ranging from 3.44–3.69 Å. Y3+ is bonded to five I1- atoms to form YI5 trigonal bipyramids that share corners with two BaI6 octahedra, corners with two BaI6 pentagonal pyramids, and a cornercorner with one BaI5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Y–I bond distances ranging from 2.93–3.01 Å. There are fifteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the fourth I1- site, I1- is bonded in a T-shaped geometry to three Ba2+ atoms. In the fifth I1- site, I1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to one Ba2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a water-like geometry to two Ba2+ atoms. In the ninth I1- site, I1- is bonded in a linear geometry to two Ba2+ atoms. In the tenth I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh I1- site, I1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 tetrahedra. In the thirteenth I1- site, I1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing IBa4 trigonal pyramids. In the fourteenth I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fifteenth I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1304321
- Report Number(s):
- mp-776610
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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