Materials Data on CsGa(PO3)4 by Materials Project

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

DOI:https://doi.org/10.17188/1719875· OSTI ID:1719875

CsGa(PO3)4 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share corners with six equivalent PO4 tetrahedra and edges with six equivalent PO4 tetrahedra. There are six shorter (3.40 Å) and six longer (3.51 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.25 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.99 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.01 Å) Ga–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent PO4 tetrahedra, and an edgeedge with one CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO12 cuboctahedra, corners with two GaO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–48°. There is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Ga3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Ga3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ 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: 1719875
• Report Number(s): mp-1200733
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-Ga-O-P
CsGa(PO3)4
crystal structure