Title: Materials Data on Ba6YBr15 by Materials Project

Abstract

Ba6YBr15 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 Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Ba–Br bond distances ranging from 3.12–3.55 Å. In the second Ba2+ site, Ba2+ is bonded to six Br1- atoms to form BaBr6 octahedra that share corners with three equivalent BaBr6 pentagonal pyramids, a cornercorner with one BaBr5 trigonal bipyramid, a cornercorner with one YBr5 trigonal bipyramid, and edges with three BaBr6 pentagonal pyramids. There are a spread of Ba–Br bond distances ranging from 3.08–3.45 Å. In the third Ba2+ site, Ba2+ is bonded to five Br1- atoms to form distorted BaBr5 trigonal bipyramids that share a cornercorner with one BaBr6 octahedra, corners with three BaBr6 pentagonal pyramids, a cornercorner with one YBr5 trigonal bipyramid, an edgeedge with one BaBr6 pentagonal pyramid, and an edgeedge with one BaBr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ba–Br bond distances ranging from 3.19–3.24 Å. In the fourth Ba2+ site, Ba2+ ismore » bonded to six Br1- atoms to form BaBr6 pentagonal pyramids that share a cornercorner with one BaBr6 pentagonal pyramid, a cornercorner with one YBr5 trigonal bipyramid, corners with two equivalent BaBr5 trigonal bipyramids, edges with two BaBr6 pentagonal pyramids, and an edgeedge with one BaBr5 trigonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.19–3.31 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with three BaBr6 pentagonal pyramids, a cornercorner with one YBr5 trigonal bipyramid, an edgeedge with one BaBr6 octahedra, and edges with four BaBr6 pentagonal pyramids. There are a spread of Ba–Br bond distances ranging from 3.17–3.37 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Br1- atoms to form distorted BaBr6 pentagonal pyramids that share corners with two equivalent BaBr6 pentagonal pyramids, a cornercorner with one BaBr5 trigonal bipyramid, a cornercorner with one YBr5 trigonal bipyramid, edges with two equivalent BaBr6 octahedra, and edges with three BaBr6 pentagonal pyramids. There are a spread of Ba–Br bond distances ranging from 3.22–3.44 Å. Y3+ is bonded to five Br1- atoms to form YBr5 trigonal bipyramids that share a cornercorner with one BaBr6 octahedra, corners with three BaBr6 pentagonal pyramids, and a cornercorner with one BaBr5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Y–Br bond distances ranging from 2.71–2.78 Å. There are fifteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a T-shaped geometry to three Ba2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a distorted T-shaped geometry to three Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a water-like geometry to two Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a linear geometry to two Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the eleventh Br1- site, Br1- is bonded in a bent 120 degrees geometry to one Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 tetrahedra. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form a mixture of distorted edge and corner-sharing BrBa4 trigonal pyramids. In the fourteenth Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the fifteenth Br1- site, Br1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom.« less

Publication Date:

2014-06-26

Other Number(s):

mp-777481

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Ba-Br-Y; Ba6YBr15; crystal structure

OSTI Identifier:

1305112

DOI:

https://doi.org/10.17188/1305112