Title: Materials Data on K6Te3(H8O7)4 by Materials Project

Abstract

K6Te3(H8O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.75–3.10 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 2.76–3.14 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.17 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.76 Å) and one longer (2.80 Å) K–O bond lengths. In the fifth 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 2.72–3.01 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bondmore » distances ranging from 2.69–2.88 Å. There are thirty-two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fourth 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 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 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 distorted single-bond geometry to one K1+ and 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 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh 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 twelfth 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 thirteenth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the fourteenth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fifteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the sixteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the seventeenth 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 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 K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the twenty-first 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 twenty-second 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 (1.69 Å) H–O bond length. In the twenty-third 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-fourth 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 (1.63 Å) H–O bond length. In the twenty-fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 1.00 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the twenty-ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the thirtieth 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 thirty-first 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 thirty-second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.89–2.04 Å. In the third Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.03 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to one K1+ and two Te6+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Te6+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one Te6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one H1+, and one Te6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one Te6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted water-like geometry to three K1+ and two H1+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to three H1+ and one Te6+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three H1+ and one Te6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two H1+ and one Te6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Te6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Te6+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Te6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two H1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.« less

Authors:

The Materials Project

Publication Date:

2019-01-13

Other Number(s):

mp-1225843

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; K6Te3(H8O7)4; H-K-O-Te

OSTI Identifier:

1729960

DOI:

https://doi.org/10.17188/1729960