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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na3As by Materials Project

Na3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.99 Å) and three longer (3.32 Å) Na–As bond lengths. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.94 Å. As3- is bonded in a 5-coordinate geometry to eleven Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3As by Materials Project

Na3As crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.95 Å. In the second Na1+ site, Na1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All Na–As bond lengths are 2.96 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. There are one shorter (3.00 Å) and two longer (3.20 Å) Na–As bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four equivalent As3- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.43 Å. As3- is bonded in a 8-coordinate geometry to ten Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3As by Materials Project

Na3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four equivalent Na1+ and four equivalent As3- atoms to form a mixture of edge, corner, and face-sharing NaNa4As4 tetrahedra. All Na–Na bond lengths are 3.11 Å. All Na–As bond lengths are 3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight equivalent Na1+ and six equivalent As3- atoms. All Na–As bond lengths are 3.59 Å. As3- is bonded in a body-centered cubic geometry to fourteen Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAs by Materials Project

NaAs is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to eight equivalent As1- atoms. All Na–As bond lengths are 3.11 Å. As1- is bonded to eight equivalent Na1+ atoms to form a mixture of distorted corner, edge, and face-sharing AsNa8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAs by Materials Project

NaAs crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As1- atoms. There are a spread of Na–As bond distances ranging from 2.97–3.11 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Na–As bond distances ranging from 3.01–3.20 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAs by Materials Project

NaAs crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Na–As bond distances ranging from 3.04–3.17 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of Na–As bond distances ranging from 3.08–3.26 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAs2 by Materials Project

NaAs2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent As+0.50- atoms. All Na–As bond lengths are 3.38 Å. As+0.50- is bonded to six equivalent Na1+ and six equivalent As+0.50- atoms to form a mixture of edge, face, and corner-sharing AsNa6As6 cuboctahedra. All As–As bond lengths are 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5As4 by Materials Project

Na5As4 crystallizes in the monoclinic C2/m 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 seven As+1.25- atoms. There are a spread of Na–As bond distances ranging from 3.05–3.21 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six As+1.25- atoms. There are a spread of Na–As bond distances ranging from 3.13–3.27 Å. In the third Na1+ site, Na1+ is bonded in a square co-planar geometry to four equivalent As+1.25- atoms. All Na–As bond lengths are 2.99 Å. There are two inequivalent As+1.25- sites. In the first As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to eight Na1+ and one As+1.25- atom. The As–As bond length is 2.46 Å. In the second As+1.25- site, As+1.25- is bonded in a 9-coordinate geometry to seven Na1+ and two As+1.25- atoms. The As–As bond length is 2.48 Å.

36 MATERIALS SCIENCE↗