Materials Data on MgPH16NO10 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287314· OSTI ID:1287314

MgNH4PO4(H2O)6 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional and consists of two ammonium molecules and one MgP(H6O5)2 framework. In the MgP(H6O5)2 framework, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. All P–O bond lengths are 1.56 Å. There are seven 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 1.00 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two equivalent H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1287314
• Report Number(s): mp-721161
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-Mg-N-O-P
MgPH16NO10
crystal structure