Materials Data on Sr3Ca(ClF)4 by Materials Project

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

DOI:https://doi.org/10.17188/1728284· OSTI ID:1728284

Sr3Ca(ClF)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.13 Å) and one longer (3.19 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.09 Å) and four longer (3.12 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.53 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are four shorter (3.11 Å) and one longer (3.13 Å) Sr–Cl bond lengths. All Sr–F bond lengths are 2.51 Å. Ca2+ is bonded in a 9-coordinate geometry to five Cl1- and four equivalent F1- atoms. There are one shorter (3.05 Å) and four longer (3.10 Å) Ca–Cl bond lengths. All Ca–F bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Sr2+ and one Ca2+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Sr2+, four equivalent Ca2+, and four equivalent F1- atoms. All Cl–F bond lengths are 3.12 Å. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Sr2+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing FSr4 tetrahedra. In the second F1- site, F1- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cl1- atoms to form a mixture of edge, face, and corner-sharing FSr2Ca2Cl2 tetrahedra.

• 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: 1728284
• Report Number(s): mp-1218392
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cl-F-Sr
Sr3Ca(ClF)4
crystal structure