Materials Data on Ca2YAgO5 by Materials Project

Dataset · Sat Feb 08 04:00:00 EST 2014

DOI:https://doi.org/10.17188/1321350· OSTI ID:1321350

Ca2YAgO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.49 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.97 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two AgO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. There are two inequivalent Ag3+ sites. In the first Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ag–O bond distances ranging from 2.12–2.35 Å. In the second Ag3+ site, Ag3+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ag–O bond distances ranging from 2.12–2.32 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YAg trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YAg trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Ag3+ atom to form distorted OCa2YAg trigonal pyramids that share corners with four OCa2Y2 tetrahedra and corners with four OCa2YAg trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ag3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ag3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ag3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and two Ag3+ 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: 1321350
• Report Number(s): mvc-5327
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-Ca-O-Y
Ca2YAgO5
crystal structure