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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5As3 by Materials Project

Ba5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted T-shaped geometry to three equivalent As atoms. There are two shorter (3.31 Å) and one longer (3.35 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing BaAs6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Ba–As bond lengths are 3.53 Å. As is bonded in a 7-coordinate geometry to seven Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAs3 by Materials Project

BaAs3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine As+0.67- atoms. There are a spread of Ba–As bond distances ranging from 3.30–3.60 Å. There are two inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two As+0.67- atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) As–As bond lengths. In the second As+0.67- site, As+0.67- is bonded in a distorted tetrahedral geometry to one Ba2+ and three As+0.67- atoms. The As–As bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2As by Materials Project

Ba2As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (3.32 Å) and four longer (3.73 Å) Ba–As bond lengths. In the second Ba site, Ba is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ba–As bond lengths are 3.50 Å. As is bonded in a 9-coordinate geometry to nine Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAs2 by Materials Project

BaAs2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.88 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.31–3.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As1- atoms. There are a spread of Ba–As bond distances ranging from 3.38–4.02 Å. There are six inequivalent As1- sites. In the first As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. The As–As bond length is 2.52 Å. In the third As1- site, As1- is bonded in a 6-coordinate geometry to four Ba2+ and two As1- atoms. In the fourth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. Both As–As bond lengths are 2.46 Å. In the fifth As1- site, As1- is bonded in a 8-coordinate geometry to six Ba2+ and two As1- atoms. The As–As bond length is 2.58 Å. In the sixth As1- site, As1- is bonded in a 7-coordinate geometry to five Ba2+ and two As1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3As14 by Materials Project

Ba3As14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.44–3.53 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to ten As+0.43- atoms. There are a spread of Ba–As bond distances ranging from 3.38–3.97 Å. There are seven inequivalent As+0.43- sites. In the first As+0.43- site, As+0.43- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and three As+0.43- atoms. There are a spread of As–As bond distances ranging from 2.43–2.53 Å. In the second As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three As+0.43- atoms. There are one shorter (2.44 Å) and one longer (2.57 Å) As–As bond lengths. In the third As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form AsBa3As2 square pyramids that share a cornercorner with one AsBa3As2 square pyramid, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, an edgeedge with one AsBa3As2 square pyramid, and edges with two equivalent AsBa3As2 trigonal bipyramids. The As–As bond length is 2.47 Å. In the fourth As+0.43- site, As+0.43- is bonded in a see-saw-like geometry to two Ba2+ and two As+0.43- atoms. There are one shorter (2.42 Å) and one longer (2.47 Å) As–As bond lengths. In the fifth As+0.43- site, As+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three As+0.43- atoms. In the sixth As+0.43- site, As+0.43- is bonded to three Ba2+ and two As+0.43- atoms to form distorted AsBa3As2 trigonal bipyramids that share corners with three equivalent AsBa3As2 square pyramids, corners with two equivalent AsBaAs3 tetrahedra, corners with three equivalent AsBa3As2 trigonal bipyramids, and edges with two equivalent AsBa3As2 square pyramids. The As–As bond length is 2.46 Å. In the seventh As+0.43- site, As+0.43- is bonded to one Ba2+ and three As+0.43- atoms to form distorted corner-sharing AsBaAs3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3As2 by Materials Project

Ba3AsAs is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ba3As framework. In the Ba3As framework, Ba2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ba–As bond lengths are 3.09 Å. As3- is bonded to six equivalent Ba2+ atoms to form corner-sharing AsBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4As3 by Materials Project

Ba4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As+2.67- atoms to form a mixture of distorted corner, edge, and face-sharing BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are three shorter (3.32 Å) and three longer (3.66 Å) Ba–As bond lengths. As+2.67- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗