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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga3P3H6C2NO13 by Materials Project

Ga3P3H2O13CNHCH3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four dimethylamine molecules and one Ga3P3H2O13 framework. In the Ga3P3H2O13 framework, there are three inequivalent Ga+2.67+ sites. In the first Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form distorted GaO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.83–2.40 Å. In the second Ga+2.67+ site, Ga+2.67+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with four PO4 tetrahedra and a cornercorner with one GaO5 trigonal bipyramid. There are a spread of Ga–O bond distances ranging from 1.86–2.17 Å. In the third Ga+2.67+ site, Ga+2.67+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.87 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 a cornercorner with one GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra and corners with two GaO5 trigonal bipyramids. 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 a cornercorner with one GaO4 tetrahedra and corners with three GaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two 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. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ga+2.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ga+2.67+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga+2.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga+2.67+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaP2H15C5(NO4)2 by Materials Project

GaC5P2H15(NO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. There are three inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C+1.20- site, C+1.20- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three C+1.20- and one H1+ atom. The N–H bond length is 1.09 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to two equivalent C+1.20- and two H1+ atoms. There is one shorter (1.06 Å) and one longer (1.07 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the third H1+ site, H1+ is bonded in a linear geometry to one N3- and one O2- atom. The H–O bond length is 1.46 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.67 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaP2H15C5(NO4)2 by Materials Project

GaC5P2H15(NO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. There are five inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. In the third C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the fourth C+1.20- site, C+1.20- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.50 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+1.20- site, C+1.20- is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.09 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to three C+1.20- and one H1+ atom. The N–H bond length is 1.09 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to two C+1.20- and two H1+ atoms. There is one shorter (1.06 Å) and one longer (1.08 Å) N–H bond length. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.48 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.62 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one P5+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom.

36 MATERIALS SCIENCE↗