Materials Data on Sr4LaCl11 by Materials Project

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

DOI:https://doi.org/10.17188/1700763· OSTI ID:1700763

Sr4LaCl11 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.69 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.03 Å) and four longer (3.04 Å) Sr–Cl bond lengths. La3+ is bonded to twelve Cl1- atoms to form distorted LaCl12 cuboctahedra that share corners with four equivalent LaCl12 cuboctahedra, corners with sixteen equivalent ClSr2La2Cl2 tetrahedra, edges with eight equivalent ClSr2La2Cl2 tetrahedra, and faces with four equivalent LaCl12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.48 Å) La–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Sr2+ atoms to form a mixture of corner and edge-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cl1- atoms to form distorted ClSr2La2Cl2 tetrahedra that share corners with four equivalent LaCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, edges with two equivalent LaCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr2La2Cl2 tetrahedra. Both Cl–Cl bond lengths are 3.16 Å. In the fourth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to two equivalent Sr2+, four equivalent La3+, and eight equivalent Cl1- 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: 1700763
• Report Number(s): mp-1218463
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-La-Sr
Sr4LaCl11
crystal structure