Materials Data on Rb4Zn(MoO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1751768· OSTI ID:1751768

Rb4Zn(MoO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.60 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.55 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.42 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.78–1.85 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.78–1.84 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four MoO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Mo6+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Rb1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Mo6+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Rb1+, one Mo6+, and one Zn2+ 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: 1751768
• Report Number(s): mp-1210004
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Mo-O-Rb-Zn
Rb4Zn(MoO4)3
crystal structure