Title: Materials Data on KYH14(C2O3)6 by Materials Project

Abstract

KYH14(C4O7)2(CO)4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of thirty-two formaldehyde molecules and two KYH14(C4O7)2 sheets oriented in the (0, 0, 1) direction. In each KYH14(C4O7)2 sheet, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.96 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.06 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.47 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.47 Å. There are eight inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to onemore » O2- atom. The C–O bond length is 1.26 Å. In the third C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the fourth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the fifth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. In the sixth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. In the seventh C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the eighth C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.22 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.24 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the ninth 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 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 single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C+1.50+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C+1.50+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C+1.50+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+, one Y3+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one K1+, one Y3+, and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, one C+1.50+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one C+1.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C+1.50+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C+1.50+, and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one C+1.50+, and one H1+ atom.« less

Authors:

The Materials Project

Publication Date:

2019-01-12

Other Number(s):

mp-1196572

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; KYH14(C2O3)6; C-H-K-O-Y

OSTI Identifier:

1747209

DOI:

https://doi.org/10.17188/1747209