DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K3Te(PO7)2 by Materials Project

Abstract

K3Te(PO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four Omore » atoms to form PO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There is three shorter (1.52 Å) and one longer (1.67 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.92 Å) and four longer (1.93 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.93 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.99 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the ninth O site, O is bonded in a distorted linear geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two K and one O atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200129
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; K3Te(PO7)2; K-O-P-Te
OSTI Identifier:
1694773
DOI:
https://doi.org/10.17188/1694773

Citation Formats

The Materials Project. Materials Data on K3Te(PO7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694773.
The Materials Project. Materials Data on K3Te(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1694773
The Materials Project. 2020. "Materials Data on K3Te(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1694773. https://www.osti.gov/servlets/purl/1694773. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1694773,
title = {Materials Data on K3Te(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Te(PO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.77–3.18 Å. In the second K site, K is bonded to seven O atoms to form distorted KO7 pentagonal bipyramids that share corners with two equivalent TeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent KO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of K–O bond distances ranging from 2.70–3.02 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.20 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent KO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and a cornercorner with one PO4 tetrahedra. There is three shorter (1.52 Å) and one longer (1.67 Å) P–O bond length. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with four equivalent KO7 pentagonal bipyramids and edges with two equivalent KO7 pentagonal bipyramids. There is two shorter (1.92 Å) and four longer (1.93 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.93 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two K and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two K and one Te atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Te atom. In the seventh O site, O is bonded in a single-bond geometry to one P and one O atom. The O–O bond length is 1.99 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the ninth O site, O is bonded in a distorted linear geometry to one K and one P atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two P atoms. In the eleventh O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one P atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two K and one O atom.},
doi = {10.17188/1694773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}