Materials Data on Ba4Nd4Zn3PtO15 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1316542· OSTI ID:1316542

Ba4Nd4PtZn3O15 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.38 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with two equivalent PtO6 octahedra and faces with three equivalent ZnO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.77–3.27 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six equivalent O2- atoms to form distorted NdO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and faces with two equivalent NdO6 octahedra. There are three shorter (2.33 Å) and three longer (2.53 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.67 Å. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with three equivalent ZnO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are three shorter (2.04 Å) and three longer (2.07 Å) Pt–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one PtO6 octahedra, corners with two equivalent NdO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–69°. There are three shorter (1.95 Å) and one longer (2.09 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ba2+, two equivalent Nd3+, one Pt4+, and one Zn2+ atom to form a mixture of distorted face and corner-sharing OBa2Nd2ZnPt octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the second O2- site, O2- is bonded to three Ba2+, two equivalent Nd3+, and one Pt4+ atom to form a mixture of distorted face and corner-sharing OBa3Nd2Pt octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Ba2+, two equivalent Nd3+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, two equivalent Nd3+, and one Zn2+ 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: 1316542
• Report Number(s): mp-9837
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-Nd-O-Pt-Zn
Ba4Nd4Zn3PtO15
crystal structure