skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Mg7P6(HO6)4 by Materials Project

Abstract

Mg7P6(HO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5more » trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five PO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 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 five MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. 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 (1.07 Å) and one longer (1.41 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 (1.02 Å) and one longer (1.68 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one P5+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1197123
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; Mg7P6(HO6)4; H-Mg-O-P
OSTI Identifier:
1699580
DOI:
https://doi.org/10.17188/1699580

Citation Formats

The Materials Project. Materials Data on Mg7P6(HO6)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1699580.
The Materials Project. Materials Data on Mg7P6(HO6)4 by Materials Project. United States. doi:https://doi.org/10.17188/1699580
The Materials Project. 2019. "Materials Data on Mg7P6(HO6)4 by Materials Project". United States. doi:https://doi.org/10.17188/1699580. https://www.osti.gov/servlets/purl/1699580. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1699580,
title = {Materials Data on Mg7P6(HO6)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Mg7P6(HO6)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.07–2.28 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five PO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mg–O bond distances ranging from 2.02–2.15 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 five MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MgO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. 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 (1.07 Å) and one longer (1.41 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 (1.02 Å) and one longer (1.68 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Mg2+, one P5+, and one H1+ atom.},
doi = {10.17188/1699580},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}