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Title: Materials Data on KZnP2O7 by Materials Project

Abstract

KZnP2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two 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 2.93–3.17 Å. In the second 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 2.76–3.26 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalentmore » O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Zn, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms.« less

Publication Date:
Other Number(s):
mp-773901
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; KZnP2O7; K-O-P-Zn
OSTI Identifier:
1302207
DOI:
10.17188/1302207

Citation Formats

The Materials Project. Materials Data on KZnP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302207.
The Materials Project. Materials Data on KZnP2O7 by Materials Project. United States. doi:10.17188/1302207.
The Materials Project. 2020. "Materials Data on KZnP2O7 by Materials Project". United States. doi:10.17188/1302207. https://www.osti.gov/servlets/purl/1302207. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1302207,
title = {Materials Data on KZnP2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {KZnP2O7 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two 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 2.93–3.17 Å. In the second 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 2.76–3.26 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.95–1.97 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 a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms. In the second O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one P atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K, one Zn, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and two equivalent P atoms.},
doi = {10.17188/1302207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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