Title: Materials Data on YbCrMo6(H17O19)2 by Materials Project

Abstract

YbMo6Cr(H5O6)6(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four water molecules and one YbMo6Cr(H5O6)6 sheet oriented in the (0, 0, 1) direction. In the YbMo6Cr(H5O6)6 sheet, Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.32–2.64 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.46 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.34 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.44 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.42 Å. In the fifth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging frommore » 1.73–2.41 Å. In the sixth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.93–1.98 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. There are thirty inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the seventeenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twenty-first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twenty-seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the thirtieth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+, one Cr3+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+, one Cr3+, and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+, one Cr3+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+, one Cr3+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+, one Cr3+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the thirty-second O2- site, O2- is bonded in a water-like geometry to one Yb3+ and two H1+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted water-like geometry to one Yb3+ and two H1+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Mo6+, one Cr3+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1202119

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; YbCrMo6(H17O19)2; Cr-H-Mo-O-Yb

OSTI Identifier:

1711665

DOI:

https://doi.org/10.17188/1711665