Materials Data on CsCa(SeO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1737237· OSTI ID:1737237

CsCa(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to thirteen O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven SeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the third Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ca, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se 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: 1737237
• Report Number(s): mp-1195838
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-Cs-O-Se
CsCa(SeO4)3
crystal structure