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Title: Materials Data on KCa2P4H9O17 by Materials Project

Abstract

KCa2P4H9O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.87–2.96 Å. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.60 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 two CaO7 pentagonal bipyramidsmore » and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and edges with two CaO7 pentagonal bipyramids. There is three shorter (1.53 Å) and one longer (1.62 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 CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three H1+ atoms.« less

Publication Date:
Other Number(s):
mp-706303
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; KCa2P4H9O17; Ca-H-K-O-P
OSTI Identifier:
1286161
DOI:
https://doi.org/10.17188/1286161

Citation Formats

The Materials Project. Materials Data on KCa2P4H9O17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286161.
The Materials Project. Materials Data on KCa2P4H9O17 by Materials Project. United States. doi:https://doi.org/10.17188/1286161
The Materials Project. 2020. "Materials Data on KCa2P4H9O17 by Materials Project". United States. doi:https://doi.org/10.17188/1286161. https://www.osti.gov/servlets/purl/1286161. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286161,
title = {Materials Data on KCa2P4H9O17 by Materials Project},
author = {The Materials Project},
abstractNote = {KCa2P4H9O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to three H1+ and eight O2- atoms. There are a spread of K–H bond distances ranging from 2.87–2.96 Å. There are a spread of K–O bond distances ranging from 2.84–3.26 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form CaO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.60 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 two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and edges with two CaO7 pentagonal bipyramids. There is three shorter (1.53 Å) and one longer (1.62 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 CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.52 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Ca2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and three H1+ atoms.},
doi = {10.17188/1286161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}