Materials Data on Sr15La2Cl36 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1733605· OSTI ID:1733605

Sr15La2Cl36 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to seven Cl1- atoms. There are four shorter (3.03 Å) and three longer (3.08 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.96–3.07 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.04–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.09 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.09 Å. In the eighth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.10 Å. In the ninth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are seven shorter (3.06 Å) and one longer (3.07 Å) Sr–Cl bond lengths. In the tenth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.06–3.09 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.92–3.11 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.85–3.13 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.90–3.27 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.90–3.27 Å. There are twenty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with thirteen ClSr4 tetrahedra and edges with six ClSr3La tetrahedra. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the ninth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fifteenth Cl1- site, Cl1- is bonded to three equivalent Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the sixteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the seventeenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the eighteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Sr2+ and three equivalent La3+ atoms. In the twenty-first Cl1- site, Cl1- is bonded to three equivalent Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the twenty-second Cl1- site, Cl1- is bonded to three equivalent Sr2+ and one La3+ atom to form a mixture of edge and corner-sharing ClSr3La tetrahedra. In the twenty-third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three equivalent La3+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent La3+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Sr2+ and three equivalent La3+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded to three equivalent Sr2+ and one La3+ atom to form ClSr3La tetrahedra that share corners with thirteen ClSr3La tetrahedra and edges with three equivalent ClSr4 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: 1733605
• Report Number(s): mp-1173598
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-La-Sr
Sr15La2Cl36
crystal structure