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

Abstract

KCaNd(PO4)2 crystallizes in the hexagonal P6_4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four equivalent NdO8 hexagonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.41–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one NdO8 hexagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bondedmore » to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one NdO8 hexagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-676934
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; KCaNd(PO4)2; Ca-K-Nd-O-P
OSTI Identifier:
1283207
DOI:
https://doi.org/10.17188/1283207

Citation Formats

The Materials Project. Materials Data on KCaNd(PO4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283207.
The Materials Project. Materials Data on KCaNd(PO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1283207
The Materials Project. 2020. "Materials Data on KCaNd(PO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1283207. https://www.osti.gov/servlets/purl/1283207. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1283207,
title = {Materials Data on KCaNd(PO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {KCaNd(PO4)2 crystallizes in the hexagonal P6_4 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four equivalent NdO8 hexagonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share corners with four PO4 tetrahedra, edges with four equivalent CaO8 hexagonal bipyramids, and edges with two PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.41–2.58 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO8 hexagonal bipyramids, corners with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one NdO8 hexagonal bipyramid. There is two shorter (1.55 Å) and two 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 two equivalent CaO8 hexagonal bipyramids, corners with two equivalent NdO8 hexagonal bipyramids, an edgeedge with one CaO8 hexagonal bipyramid, and an edgeedge with one NdO8 hexagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, one Nd3+, and one P5+ atom.},
doi = {10.17188/1283207},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}