Title: Materials Data on Nd8Re11O38 by Materials Project

Abstract

Nd8Re11O38 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.88 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.88 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–3.03 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.96 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.90 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.88 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to tenmore » O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.95 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.00 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–3.02 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.92 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.96 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.93 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.97 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.92 Å. In the fifteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.98 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.89 Å. There are twenty-two inequivalent Re+4.73+ sites. In the first Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the second Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. In the third Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. In the fourth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.97–2.03 Å. In the fifth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the sixth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.88–2.08 Å. In the seventh Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the eighth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.89–2.08 Å. In the ninth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Re–O bond distances ranging from 1.87–2.08 Å. In the tenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.97–2.04 Å. In the eleventh Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.97–2.03 Å. In the twelfth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Re–O bond distances ranging from 1.97–2.02 Å. In the thirteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Re–O bond distances ranging from 1.99–2.02 Å. In the fourteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.99–2.02 Å. In the fifteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.88–2.10 Å. In the sixteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the seventeenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Re–O bond distances ranging from 1.84–2.02 Å. In the eighteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the nineteenth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Re–O bond distances ranging from 1.87–2.07 Å. In the twentieth Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Re–O bond distances ranging from 1.98–2.03 Å. In the twenty-first Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Re–O bond distances ranging from 1.89–2.10 Å. In the twenty-second Re+4.73+ site, Re+4.73+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ReO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Re–O bond distances ranging from 1.98–2.02 Å. There are seventy-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Re+4.73+ atoms. In the tenth O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+ and one Re+4.73+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the twenty-ninth O2- site, O2- is bonded in a tetrahedral geometry to four Nd3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Re+4.73+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two N« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-1173646

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; Nd8Re11O38; Nd-O-Re

OSTI Identifier:

1711106

DOI:

https://doi.org/10.17188/1711106