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Title: Materials Data on K7RbTi8(PO5)8 by Materials Project

Abstract

RbK7Ti8(PO5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.13 Å. There are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. In the fourth 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 2.75–3.08 Å. In the fifth 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 2.75–3.08 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are amore » spread of K–O bond distances ranging from 2.75–3.08 Å. In the seventh 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 2.74–3.08 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1223774
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; K7RbTi8(PO5)8; K-O-P-Rb-Ti
OSTI Identifier:
1741959
DOI:
https://doi.org/10.17188/1741959

Citation Formats

The Materials Project. Materials Data on K7RbTi8(PO5)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741959.
The Materials Project. Materials Data on K7RbTi8(PO5)8 by Materials Project. United States. doi:https://doi.org/10.17188/1741959
The Materials Project. 2020. "Materials Data on K7RbTi8(PO5)8 by Materials Project". United States. doi:https://doi.org/10.17188/1741959. https://www.osti.gov/servlets/purl/1741959. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1741959,
title = {Materials Data on K7RbTi8(PO5)8 by Materials Project},
author = {The Materials Project},
abstractNote = {RbK7Ti8(PO5)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.13 Å. There are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.12 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.12 Å. In the fourth 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 2.75–3.08 Å. In the fifth 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 2.75–3.08 Å. In the sixth 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 2.75–3.08 Å. In the seventh 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 2.74–3.08 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.81–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.77–2.17 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Ti–O bond distances ranging from 1.77–2.16 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ti4+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one K1+, and two Ti4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Ti4+ atoms.},
doi = {10.17188/1741959},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}