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Title: Materials Data on Ca2P2H4O9 by Materials Project

Abstract

Ca2H4P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, edges with three CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.67 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 four CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra thatmore » share corners with five CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent H1+ sites. In the first 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 second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-706426
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; Ca2P2H4O9; Ca-H-O-P
OSTI Identifier:
1286182
DOI:
https://doi.org/10.17188/1286182

Citation Formats

The Materials Project. Materials Data on Ca2P2H4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286182.
The Materials Project. Materials Data on Ca2P2H4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1286182
The Materials Project. 2020. "Materials Data on Ca2P2H4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1286182. https://www.osti.gov/servlets/purl/1286182. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1286182,
title = {Materials Data on Ca2P2H4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2H4P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, edges with three CaO7 pentagonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, and edges with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.31–2.67 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 four CaO7 pentagonal bipyramids, a cornercorner with one PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CaO7 pentagonal bipyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. There are four inequivalent H1+ sites. In the first 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 second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Ca2+ and two H1+ atoms.},
doi = {10.17188/1286182},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}