Materials Data on CsGeSbO5 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1701077· OSTI ID:1701077

CsGeSbO5 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.03 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.57 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.49 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four SbO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Ge4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ge4+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ge4+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cs1+, one Ge4+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+ and two Ge4+ 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: 1701077
• Report Number(s): mp-1203289
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Ge-O-Sb
CsGeSbO5
crystal structure