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Title: Materials Data on Na2CaP2O11 by Materials Project

Abstract

Na2CaP2O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.42 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 three equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å.more » In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the second O site, O is bonded in an L-shaped geometry to one Na and one Ca atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202087
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; Na2CaP2O11; Ca-Na-O-P
OSTI Identifier:
1718653
DOI:
https://doi.org/10.17188/1718653

Citation Formats

The Materials Project. Materials Data on Na2CaP2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718653.
The Materials Project. Materials Data on Na2CaP2O11 by Materials Project. United States. doi:https://doi.org/10.17188/1718653
The Materials Project. 2020. "Materials Data on Na2CaP2O11 by Materials Project". United States. doi:https://doi.org/10.17188/1718653. https://www.osti.gov/servlets/purl/1718653. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1718653,
title = {Materials Data on Na2CaP2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CaP2O11 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. In the second Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with two PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one CaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five PO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.29–2.42 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 three equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.51–1.66 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the second O site, O is bonded in an L-shaped geometry to one Na and one Ca atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom.},
doi = {10.17188/1718653},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}