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Title: Materials Data on K3Sc(PO4)2 by Materials Project

Abstract

K3Sc(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent ScO6 octahedra. There are six shorter (3.15 Å) and six longer (3.31 Å) K–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Sc–O bondmore » lengths are 2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sc3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-17035
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; K3Sc(PO4)2; K-O-P-Sc
OSTI Identifier:
1192299
DOI:
https://doi.org/10.17188/1192299

Citation Formats

The Materials Project. Materials Data on K3Sc(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192299.
The Materials Project. Materials Data on K3Sc(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1192299
The Materials Project. 2020. "Materials Data on K3Sc(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1192299. https://www.osti.gov/servlets/purl/1192299. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1192299,
title = {Materials Data on K3Sc(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K3Sc(PO4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.80 Å) and three longer (2.91 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent PO4 tetrahedra and faces with two equivalent ScO6 octahedra. There are six shorter (3.15 Å) and six longer (3.31 Å) K–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.16 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent PO4 tetrahedra and faces with two equivalent KO12 cuboctahedra. All Sc–O bond lengths are 2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three ScO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Sc3+, and one P5+ atom.},
doi = {10.17188/1192299},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}