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Title: Materials Data on KCdP3H8O13 by Materials Project

Abstract

KCdP3H8O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.79–2.94 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tiltmore » angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are sixteen 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth 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 seventh 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 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 O2- atom. The H–O bond length is 1.00 Å. In the tenth 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 (1.68 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-734377
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; KCdP3H8O13; Cd-H-K-O-P
OSTI Identifier:
1287770
DOI:
10.17188/1287770

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KCdP3H8O13 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287770.
Persson, Kristin, & Project, Materials. Materials Data on KCdP3H8O13 by Materials Project. United States. doi:10.17188/1287770.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on KCdP3H8O13 by Materials Project". United States. doi:10.17188/1287770. https://www.osti.gov/servlets/purl/1287770. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1287770,
title = {Materials Data on KCdP3H8O13 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KCdP3H8O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.08 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.84 Å. There are a spread of K–O bond distances ranging from 2.79–2.94 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.40 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three PO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.44 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are sixteen 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the sixth 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 seventh 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 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 O2- atom. The H–O bond length is 1.00 Å. In the tenth 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 (1.68 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one P5+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twentieth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a water-like geometry to two equivalent K1+ and two H1+ atoms.},
doi = {10.17188/1287770},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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