Materials Data on Zr2Cu3H32(O8F7)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268655· OSTI ID:1268655

Zr2Cu3H32(O8F7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.11–2.24 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.71 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.42 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 0.99 Å. The H–F bond length is 1.65 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.57 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.67 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 distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.60 Å. In the ninth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.53 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the twelfth 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 thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.66 Å. In the fourteenth 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 fifteenth 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 sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and three H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and one H1+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one Zr4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Zr4+ and one H1+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to one Zr4+ and two H1+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Zr4+ and two H1+ 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: 1268655
• Report Number(s): mp-555139
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-F-H-O-Zr
Zr2Cu3H32(O8F7)2
crystal structure