Materials Data on Y5O4F7 by Materials Project

Dataset · Fri Jul 13 04:00:00 EDT 2018

DOI:https://doi.org/10.17188/1704920· OSTI ID:1704920

Y5O4F7 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are five inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.38 Å. There are a spread of Y–F bond distances ranging from 2.18–2.57 Å. In the second Y3+ site, Y3+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four F1- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.17–2.37 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There are one shorter (2.17 Å) and one longer (2.37 Å) Y–O bond lengths. There are a spread of Y–F bond distances ranging from 2.16–2.30 Å. In the fourth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to three O2- and four F1- atoms. There are a spread of Y–O bond distances ranging from 2.28–2.73 Å. There are a spread of Y–F bond distances ranging from 2.18–2.39 Å. In the fifth Y3+ site, Y3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Y–O bond distances ranging from 2.24–2.33 Å. The Y–F bond length is 2.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to four Y3+ atoms. In the third O2- site, O2- is bonded to four Y3+ atoms to form distorted corner-sharing OY4 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Y3+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Y3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Y3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Y3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Y3+ atoms.

• 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: 1704920
• Report Number(s): mp-1100895
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-O-Y
Y5O4F7
crystal structure