Materials Data on Ba5Er8Ni4O21 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1734001· OSTI ID:1734001

Ba5Er8Ni4O21 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.85 Å) and eight longer (2.91 Å) Ba–O bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent ErO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with five ErO7 pentagonal bipyramids, an edgeedge with one NiO5 trigonal bipyramid, and a faceface with one NiO5 trigonal bipyramid. There are a spread of Er–O bond distances ranging from 2.26–2.41 Å. In the second Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with three ErO7 pentagonal bipyramids, corners with two equivalent NiO5 trigonal bipyramids, edges with three equivalent ErO7 pentagonal bipyramids, edges with two equivalent NiO5 trigonal bipyramids, and faces with two equivalent ErO7 pentagonal bipyramids. There are a spread of Er–O bond distances ranging from 2.29–2.40 Å. Ni2+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share corners with four ErO7 pentagonal bipyramids, edges with three ErO7 pentagonal bipyramids, and a faceface with one ErO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, three Er3+, and one Ni2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Er3+ atoms to form distorted corner-sharing OBa2Er4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Er3+, and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OBa4ErNi octahedra. The corner-sharing octahedral tilt angles are 4°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Er3+, and one Ni2+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1734001
• Report Number(s): mp-1214489
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Er-Ni-O
Ba5Er8Ni4O21
crystal structure