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Title: Materials Data on K2In2P2HO10 by Materials Project

Abstract

K2In2P2HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 2.73–3.22 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 2.69–3.09 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.15–2.24 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to formmore » PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two In, and one H atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one In, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K and two In atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one In, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-733854
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; K2In2P2HO10; H-In-K-O-P
OSTI Identifier:
1287718
DOI:
10.17188/1287718

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2In2P2HO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287718.
Persson, Kristin, & Project, Materials. Materials Data on K2In2P2HO10 by Materials Project. United States. doi:10.17188/1287718.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2In2P2HO10 by Materials Project". United States. doi:10.17188/1287718. https://www.osti.gov/servlets/purl/1287718. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287718,
title = {Materials Data on K2In2P2HO10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2In2P2HO10 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first 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 2.73–3.22 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 2.69–3.09 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.14–2.18 Å. In the second In site, In is bonded to six O atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of In–O bond distances ranging from 2.15–2.24 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 four InO6 octahedra. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to one K, one In, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one In, and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, two In, and one H atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two K, one In, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one K and two In atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one K, one In, and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three K, one In, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two K, one In, and one P atom.},
doi = {10.17188/1287718},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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