Materials Data on SrV2(AsO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1194660· OSTI ID:1194660

SrV2(AsO5)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.70–2.11 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. There are two inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one As4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one V5+, and one As4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one V5+, and one As4+ 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: 1194660
• Report Number(s): mp-19513
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-O-Sr-V
SrV2(AsO5)2
crystal structure