Materials Data on ErH10C6S6N3O17F18 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1687250· OSTI ID:1687250

(ErH10S3O11)2(N2)3(CF3)12(SO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, twenty-four fluoroform molecules, twelve sulfur dioxide molecules, and four ErH10S3O11 clusters. In each ErH10S3O11 cluster, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.30–2.43 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.44 Å) and one longer (1.46 Å) S–O bond length. In the third S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.47 Å) S–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S+0.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S+0.67+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+0.67+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S+0.67+ 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: 1687250
• Report Number(s): mp-1195359
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Er-F-H-N-O-S
ErH10C6S6N3O17F18
crystal structure