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Title: Materials Data on KZnPO4 by Materials Project

Abstract

KZnPO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six 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 2.67–3.16 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.82 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 2.69–3.27 Å. In the fourth 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 2.86–3.12 Å. In the fifth 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 2.88–3.10 Å. In the sixth 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 2.89–3.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bondedmore » to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-653973
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KZnPO4; K-O-P-Zn
OSTI Identifier:
1281259
DOI:
https://doi.org/10.17188/1281259

Citation Formats

The Materials Project. Materials Data on KZnPO4 by Materials Project. United States: N. p., 2014. Web. doi:10.17188/1281259.
The Materials Project. Materials Data on KZnPO4 by Materials Project. United States. doi:https://doi.org/10.17188/1281259
The Materials Project. 2014. "Materials Data on KZnPO4 by Materials Project". United States. doi:https://doi.org/10.17188/1281259. https://www.osti.gov/servlets/purl/1281259. Pub date:Fri May 30 00:00:00 EDT 2014
@article{osti_1281259,
title = {Materials Data on KZnPO4 by Materials Project},
author = {The Materials Project},
abstractNote = {KZnPO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are six 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 2.67–3.16 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.82 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 2.69–3.27 Å. In the fourth 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 2.86–3.12 Å. In the fifth 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 2.88–3.10 Å. In the sixth 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 2.89–3.09 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.96–1.98 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is one shorter (1.55 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There is two shorter (1.55 Å) and two 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Zn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Zn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zn2+, and one P5+ atom.},
doi = {10.17188/1281259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2014},
month = {5}
}