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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiF3 by Materials Project

BiF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Bi3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.31–2.67 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuF3 by Materials Project

PuF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pu3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Pu–F bond distances ranging from 2.36–2.69 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent Pu3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaF3 by Materials Project

LaF3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are five shorter (2.42 Å) and six longer (2.73 Å) La–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiP3 by Materials Project

LiP3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a 11-coordinate geometry to eleven P+0.33- atoms. There are a spread of Li–P bond distances ranging from 2.44–2.87 Å. There are two inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four equivalent Li1+ and four P+0.33- atoms. There are one shorter (2.30 Å) and three longer (2.70 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a trigonal planar geometry to three equivalent Li1+ and six equivalent P+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGe3 by Materials Project

Ge3Cu is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded in a 3-coordinate geometry to eleven Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.51–2.95 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Cu and six Ge atoms. There are three shorter (2.85 Å) and three longer (2.95 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to three equivalent Cu and six equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAs3 by Materials Project

LiAs3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to eleven As+0.33- atoms. There are a spread of Li–As bond distances ranging from 2.43–3.13 Å. There are two inequivalent As+0.33- sites. In the first As+0.33- site, As+0.33- is bonded in a 10-coordinate geometry to four equivalent Li1+ and six As+0.33- atoms. There are three shorter (2.80 Å) and three longer (2.99 Å) As–As bond lengths. In the second As+0.33- site, As+0.33- is bonded in a trigonal planar geometry to three equivalent Li1+ and six equivalent As+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3 by Materials Project

RbBi3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 11-coordinate geometry to eleven Bi atoms. There are a spread of Rb–Bi bond distances ranging from 3.36–3.71 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to four equivalent Rb and one Bi atom. The Bi–Bi bond length is 3.16 Å. In the second Bi site, Bi is bonded in a trigonal planar geometry to three equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbH3 by Materials Project

TbH3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tb3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Tb–H bond distances ranging from 2.14–2.38 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Tb3+ atoms. In the second H1- site, H1- is bonded to four equivalent Tb3+ atoms to form a mixture of edge, face, and corner-sharing HTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSb3 by Materials Project

RbSb3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Sb+0.33- atoms. There are a spread of Rb–Sb bond distances ranging from 3.30–3.61 Å. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Sb+0.33- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a trigonal planar geometry to three equivalent Rb1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSb3 by Materials Project

KSb3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven Sb+0.33- atoms. There are a spread of K–Sb bond distances ranging from 3.19–3.52 Å. There are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Sb+0.33- atom. The Sb–Sb bond length is 2.97 Å. In the second Sb+0.33- site, Sb+0.33- is bonded in a trigonal planar geometry to three equivalent K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpH3 by Materials Project

NpH3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np3+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Np–H bond distances ranging from 2.14–2.38 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a trigonal planar geometry to three equivalent Np3+ atoms. In the second H1- site, H1- is bonded to four equivalent Np3+ atoms to form a mixture of corner, edge, and face-sharing HNp4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgHg3 by Materials Project

MgHg3 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to eleven Hg atoms to form a mixture of distorted edge and face-sharing MgHg11 trigonal bipyramids. There are a spread of Mg–Hg bond distances ranging from 2.93–3.34 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to four equivalent Mg atoms. In the second Hg site, Hg is bonded in a trigonal planar geometry to three equivalent Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaUF6 by Materials Project

CaUF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca2+ is bonded to eleven F1- atoms to form distorted face-sharing CaF11 trigonal bipyramids. There are a spread of Ca–F bond distances ranging from 2.35–2.76 Å. U4+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of U–F bond distances ranging from 2.14–2.65 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ca2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent U4+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to one Ca2+ and three equivalent U4+ atoms. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeF6 by Materials Project

CeLaF6 is Sodium arsenide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ce3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of Ce–F bond distances ranging from 2.40–2.80 Å. La3+ is bonded in a 5-coordinate geometry to eleven F1- atoms. There are a spread of La–F bond distances ranging from 2.40–2.79 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent La3+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Ce3+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ce3+ and one La3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Ce3+ and three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Unraveling the Synergistic effects of La and Al co-doping on Ni/Co-free P2-type Na 0.67 Mn 0.67 Fe 0.33 O 2 layered oxide cathodes for sodium-ion batteries

Recent developments in high-performance cathodes for sodium-ion batteries (SIBs) tend to mitigate use of critical Ni and Co active species to satisfy sustainability. P2-type layered oxide cathodes based on Mn and Fe promise high capacity, sustainability, and low cost on account of the abundance and multiple redox characteristics of Mn and Fe. However, their commercialization is still challenged due to poor cycling stability caused by phase changes emanating from inherent Jahn-Teller distortions. Herein, we propose a novel strategy of trivalent La and Al co-doping to alleviate the drawbacks, innovating a new cathode of Na 0.67 Mn 0.62 Al 0.05 Fe 0.31 La 0.02 O 2 (AlLa). The co-doped cathode delivers an impressive capacity of 128.7 mAh/g at 1C and 106.5 mAh/g at high rate of 5C with a good capacity retention of 85% after 100 cycles. These are superior to the unmodified material, whose specific capacity was 118.6 mAh/g at 1C and 61.1 mAh/g at 5C with a retention of only 65% after 100 cycles. The synergistic contribution from La and Al associated with their improved oxygen bonding, pillaring, and local electronic structural modification stemming from rigid Lasingle bondO and Alsingle bondO bonding resulted in the observed structural and electrochemical improvement. Overall, this research offers novel strategies for designing high-performance cathode materials for sodium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Materials Data on Na3TiO6 by Materials Project

NaNa2TiO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two sodium molecules; four water molecules; and one Na2TiO4 sheet oriented in the (0, 0, 1) direction. In the Na2TiO4 sheet, Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.16 Å. Ti is bonded in a square co-planar geometry to four equivalent O atoms. All Ti–O bond lengths are 1.84 Å. O is bonded in a linear geometry to one Na and one Ti atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlO6 by Materials Project

NaNa2TlO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two sodium molecules; four water molecules; and one Na2TlO4 sheet oriented in the (0, 0, 1) direction. In the Na2TlO4 sheet, Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.14 Å. Tl is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Tl–O bond lengths are 2.08 Å. O is bonded in a linear geometry to one Na and one Tl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CrO6 by Materials Project

NaNa2CrO4O2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two sodium molecules; four water molecules; and one Na2CrO4 sheet oriented in the (0, 0, 1) direction. In the Na2CrO4 sheet, Na is bonded in a linear geometry to two equivalent O atoms. Both Na–O bond lengths are 2.17 Å. Cr is bonded in a square co-planar geometry to four equivalent O atoms. All Cr–O bond lengths are 1.98 Å. O is bonded in a 2-coordinate geometry to one Na, one Cr, and one O atom. The O–O bond length is 1.50 Å.

36 MATERIALS SCIENCE↗