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Title: Materials Data on Ca2Mn3P3H6O17 by Materials Project

Abstract

Ca2Mn3P3H4O17H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one Ca2Mn3P3H4O17 framework. In the Ca2Mn3P3H4O17 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.99–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distancesmore » ranging from 1.94–2.20 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is three shorter (1.52 Å) and one longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of P–O bond distances ranging from 1.51–1.58 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 0.97 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.75 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735626
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; Ca2Mn3P3H6O17; Ca-H-Mn-O-P
OSTI Identifier:
1287837
DOI:
10.17188/1287837

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2Mn3P3H6O17 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1287837.
Persson, Kristin, & Project, Materials. Materials Data on Ca2Mn3P3H6O17 by Materials Project. United States. doi:10.17188/1287837.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on Ca2Mn3P3H6O17 by Materials Project". United States. doi:10.17188/1287837. https://www.osti.gov/servlets/purl/1287837. Pub date:Thu Dec 07 00:00:00 EST 2017
@article{osti_1287837,
title = {Materials Data on Ca2Mn3P3H6O17 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2Mn3P3H4O17H2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dihydrogen molecules and one Ca2Mn3P3H4O17 framework. In the Ca2Mn3P3H4O17 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.64 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.99–2.21 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 1.94–2.20 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is three shorter (1.52 Å) and one longer (1.65 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of P–O bond distances ranging from 1.51–1.58 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 0.97 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.75 Å) H–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Ca2+, one H1+, and one O2- atom. The O–O bond length is 1.49 Å. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one O2- atom. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.},
doi = {10.17188/1287837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {12}
}

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