Title: Materials Data on K4Tc2H6C8O21 by Materials Project

Abstract

(K4Tc2C8H5O21)2H2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one hydrogen molecule and one K4Tc2C8H5O21 framework. In the K4Tc2C8H5O21 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.86 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.78–3.16 Å. There are two inequivalent Tc sites. In the first Tc site, Tc is bonded to six O2- atoms to form distorted edge-sharing TcO6 octahedra. There are a spread of Tc–O bond distances ranging from 1.90–2.10 Å. In the second Tc site, Tc is bonded to sixmore » O2- atoms to form distorted edge-sharing TcO6 octahedra. There are a spread of Tc–O bond distances ranging from 1.74–2.14 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.33 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are five inequivalent H1+ sites. In the first 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 second 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 third 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 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 K1+ and one O2- atom. The H–O bond length is 0.98 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tc, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tc, and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Tc atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tc and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tc and one C4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Tc atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tc and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-722674

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; K4Tc2H6C8O21; C-H-K-O-Tc

OSTI Identifier:

1287502

DOI:

https://doi.org/10.17188/1287502