Title: Materials Data on MgZr3Tl10(MoO4)12 by Materials Project

Abstract

MgZr3Tl10(MoO4)12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. All Mg–O bond lengths are 2.14 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.17 Å) Zr–O bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Mo–O bond distances rangingmore » from 1.75–1.86 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.76–1.87 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are six inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.87–3.39 Å. In the second Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.27 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.92–3.48 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.96–3.24 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 2.91–3.56 Å. In the sixth Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.84–3.42 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and one Tl1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and two equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+, one Mo6+, and two Tl1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Mo6+, and two Tl1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+, one Mo6+, and two Tl1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Tl1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Tl1+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and two Tl1+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and two equivalent Tl1+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+, one Mo6+, and one Tl1+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri May 29 00:00:00 EDT 2020

Other Number(s):

mp-743697

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; MgZr3Tl10(MoO4)12; Mg-Mo-O-Tl-Zr

OSTI Identifier:

1288058

DOI:

https://doi.org/10.17188/1288058