Materials Data on Sr3AlSb3 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1192615· OSTI ID:1192615

Sr3AlSb3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sr–Sb bond distances ranging from 3.37–3.67 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with five equivalent SrSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with eight equivalent SrSb6 octahedra, and a faceface with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.70 Å. Al3+ is bonded to four Sb3- atoms to form AlSb4 tetrahedra that share corners with eight equivalent SrSb6 octahedra, an edgeedge with one AlSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are two shorter (2.71 Å) and two longer (2.74 Å) Al–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sr2+ and two equivalent Al3+ atoms. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to six Sr2+ and one Al3+ atom.

• 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: 1192615
• Report Number(s): mp-17667
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Sb-Sr
Sr3AlSb3
crystal structure