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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MgP3NO9 by Materials Project

(Mg(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuP3NO9 by Materials Project

(Cu(PO3)3)2N2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Cu(PO3)3 framework. In the Cu(PO3)3 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (1.90 Å) and two longer (2.29 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.88 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 CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaP3NO9 by Materials Project

(Ca(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Ca(PO3)3 framework. In the Ca(PO3)3 framework, Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ca–O bond lengths are 2.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdP3NO9 by Materials Project

(Cd(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Cd(PO3)3 framework. In the Cd(PO3)3 framework, Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Cd–O bond lengths are 2.30 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Design of a three-layer antireflection coating for high efficiency indium phosphide solar cells using a chemical oxide as first layer

It is well known that the behavior of III-V compound based solar cells is largely controlled by their surface, since the majority of light generated carriers (63% for GaAs and 79% for InP) are created within 0.2 mu m of the surface of the illuminated cell. Consequently, the always observed high surface recombination velocity (SRV) on these cells is a serious limiting factor for their high efficiency performance, especially for those with p-n junction made by either thermal diffusion or ion implantation. A good surface passivation layer, ideally a grown oxide as opposed to a deposited one, will cause a significant reduction in the SRV without adding interface problems, thus improving the performance of III-V compound based solar cells. Another significant benefit to the overall performance of the solar cells can be achieved by a substantial reduction of their large surface optical reflection by the use of a well designed antireflection (AR) coating. In this paper, we demonstrate the effectiveness of using a chemically grown thermally and chemically stable oxide, not only for surface passivation but also as an integral part of a 3-layer AR coating for thermally diffused p+n InP solar cells. A phosphorus-rich interfacial oxide, In(PO3)3, is grown at the surface of the p+ emitter using an etchant based on HNO3, o-H3PO4 and H2O2. This oxide has the unique properties of passivating the surface as well as serving as an efficient antireflective layer yielding a measured record high AMO open-circuit voltage of 890.3 mV on a thermally diffused InP(Cd,S) solar cell. Unlike conventional single layer AR coatings such as ZnS, Sb2O3, SiO or double layer AR coatings such as ZnS/MgF2 deposited by e-beam or resistive evaporation, this oxide preserves the stoichiometry of the InP surface. We show that it is possible to design a three-layer AR coating for a thermally diffused InP solar cell using the In(PO3)3 grown oxide as the first layer and Al2O3 and MgF2 as the second and third layers respectively, so as to yield an overall theoretical reflectance of less than 2%. Since chemical oxides are readily grown on III-V semiconductors materials, the technique of using the grown oxide layer to both passivate the surface as well as serve as the first of a multilayer AR coating should work well for all III-V compound-based solar cells.

Moulot, Jacques↗
NASA NTRS1995

Design of a Three-Layer Antireflection Coating for High Efficiency Indium Phosphide Solar Cells Using a Chemical Oxide as First Layer

It is well known that the behavior of III-V compound based solar cells is largely controlled by their surface, since the majority of light generated carriers (63% for GaAs and 79% for InP) are created within 0.2 microns of the illuminated surface of the cell. Consequently, the always observed high surface recombination velocity (SRV) on these cells is a serious limiting factor for their high efficiency performance, especially for those with the p-n junction made by either thermal diffusion or ion implantation. A good surface passivation layer, ideally, a grown oxide as opposed to a deposited one, will cause a significant reduction in the SRV without adding interface problems, thus improving the performance of III-V compound based solar cells. Another significant benefit to the overall performance of the solar cells can be achieved by a substantial reduction of their large surface optical reflection by the use of a well designed antireflection (AR) coating. In this paper, we demonstrate the effectiveness of using a chemically grown, thermally and chemically stable oxide, not only for surface passivation but also as an integral part of a 3- layer AR coating for thermally diffused p(+)n InP solar cells. A phosphorus-rich interfacial oxide, In(PO3)3, is grown at the surface of the p(+) emitter using an etchant based on HNO3, o-H3PO4 and H2O2. This oxide has the unique properties of passivating the surface as well as serving as a fairly efficient antireflective layer yielding a measured record high AM0, 25 C, open-circuit voltage of 890.3 mV on a thermally diffused InP(Cd,S) solar cell. Unlike conventional single layer AR coatings such as ZnS, Sb2O3, SiO or double layer AR coatings such as ZnS/MgF2 deposited by e-beam or resistive evaporation, this oxide preserves the stoichiometry of the InP surface. We show that it is possible to design a three-layer AR coating for a thermally diffused InP solar cell using the In(PO3)3 grown oxide as the first layer and Al2O3, MgF2 or ZnS, MgF2 as the second and third layers respectively, so as to yield an overall theoretical reflectance of less than 2%. Since chemical oxides are readily grown on III-V semiconductor materials, the technique of using the grown oxide layer to both passivate the surface as well as serve as the first of a multilayer AR coating, should work well for essentially all III-V compound-based solar cells.

Moulot, Jacques↗
DOE OSTI2020

Materials Data on VP2O7 by Materials Project

VO(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2PbO6 by Materials Project

Pb(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.91 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–3.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP2O7 by Materials Project

VO(PO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.11 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 three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(PO4)2 by Materials Project

MoO2(PO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.22 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.69–2.30 Å. In the third Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.70–2.23 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 corners with two equivalent MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–36°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–45°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–45°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of P–O bond distances ranging from 1.46–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.46–1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one P5+ 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 distorted bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P6H24N6O19 by Materials Project

(NH4)12(PO3)12O2 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of eighteen ammonium molecules, three metaphosphoric acid (h6p6o18) molecules, and three water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbFeP2(HO4)2 by Materials Project

RbFe(PO3(OH))2 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Rb–O bond distances ranging from 3.07–3.34 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.00 Å) and three longer (3.37 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.98 Å) and three longer (3.38 Å) Rb–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.07 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. 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 three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. 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 (1.02 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Rb1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Fe3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4P5HO15 by Materials Project

Li4H(PO3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.31 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra, edges with three LiO6 octahedra, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. There are five 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 LiO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with two equivalent LiO4 tetrahedra, 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 1.49–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–62°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra, a cornercorner with one LiO5 square pyramid, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with two equivalent LiO4 tetrahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.46 Å) H–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlP3O10 by Materials Project

OAl(PO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.85–1.97 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–40°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one P atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPNO10 by Materials Project

(CoO3)2N2(PO3)2(O2)4 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four oxygen molecules, two phosphonic acid molecules, and two CoO3 clusters. In each CoO3 cluster, Co is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.58 Å) and two longer (1.59 Å) Co–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Co atom. In the second O site, O is bonded in a single-bond geometry to one Co atom. In the third O site, O is bonded in a single-bond geometry to one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3VP3NO9 by Materials Project

Na3V(PO3)3N crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Na–N bond length is 3.06 Å. There are three shorter (2.59 Å) and three longer (2.62 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one VO6 octahedra. There are three shorter (2.36 Å) and three longer (2.49 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.40 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) V–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent VO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 43–64°. The P–N bond length is 1.74 Å. There are a spread of P–O bond distances ranging from 1.51–1.55 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Designing carbon wetting layers with inorganic salts as additives for enhanced adhesion and molten sodium wettability in electrochemical application

ß” alumina solid-state electrolyte (BASE) is considered one of the most promising materials for sodium batteries due to its high ionic conductivity and exceptional stability with molten sodium. However, at lower operating temperatures, the poor physical contact at the liquid-solid interface between molten sodium and BASE results in high interfacial resistance. In this study, we explore the optimization of carbon wetting layers with various salt additives to enhance adhesion and improve molten sodium wettability. Using a spray-coating method, carbon layers incorporating sodium hexametaphosphate (Na6(PO3)6, SHMP) as an additive demonstrate superior adhesion, mechanical stability, and enhanced wettability with molten sodium. Scanning Electron Microscopy (SEM) analysis reveals that SHMP preserves the porous carbon network required for efficient sodium transport while minimizing structural defects such as cracks and voids. Electrochemical testing using Na symmetric cells confirms that SHMP-modified layers significantly reduce interfacial resistance and overpotential, outperforming No salts counterparts. These findings highlight that the strategic incorporation of suitable additives, such as SHMP, in the design of microscale carbon layers could significantly enhance the performance of molten sodium batteries at lower operating temperatures.

Han, Henry H.↗
NASA NTRS1972

Polyphosphate and trimetaphosphate formation under potentially prebiotic conditions.

When ammonium dihydrogen phosphate is heated with urea to temperatures in the range from 85 to 100 C, it polymerizes almost quantitatively to give polyphosphates containing, on the average, more than ten (PO3) residues. Similar experiments carried out at 72 C give polyphosphate in more than 60% yield. If a nucleoside (thymidine or 3 prime-deoxythymidine) is added to the reaction mixture, up to 23% of trimetaphosphate can be obtained at 100 C. The prebiotic significance of these reactions is discussed.

Osterberg, R.↗