Materials Data on CsY(PO3)4 by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1350700· OSTI ID:1350700

CsY(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.39 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.45 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.63 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Y3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Y3+, 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: 1350700
• Report Number(s): mp-1019725
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cs-O-P-Y
CsY(PO3)4
crystal structure