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Title: Materials Data on Ca2ZnP2(H2O5)2 by Materials Project

Abstract

Ca2ZnP2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and onemore » P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one P5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zn2+, and two H1+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1214144
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; Ca2ZnP2(H2O5)2; Ca-H-O-P-Zn
OSTI Identifier:
1711448
DOI:
https://doi.org/10.17188/1711448

Citation Formats

The Materials Project. Materials Data on Ca2ZnP2(H2O5)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1711448.
The Materials Project. Materials Data on Ca2ZnP2(H2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1711448
The Materials Project. 2019. "Materials Data on Ca2ZnP2(H2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1711448. https://www.osti.gov/servlets/purl/1711448. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1711448,
title = {Materials Data on Ca2ZnP2(H2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2ZnP2(H2O5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.67 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.20 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one P5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one Zn2+, and two H1+ atoms.},
doi = {10.17188/1711448},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}