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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca5As3 by Materials Project

Ca5As3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent As atoms to form a mixture of distorted edge, face, and corner-sharing CaAs6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–As bond lengths are 3.14 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent As atoms. There are a spread of Ca–As bond distances ranging from 2.92–3.59 Å. As is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2As by Materials Project

Ca2As crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ca–As bond lengths are 3.13 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent As atoms. There are one shorter (2.96 Å) and four longer (3.31 Å) Ca–As bond lengths. As is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs3 by Materials Project

CaAs3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight As+0.67- atoms. There are a spread of Ca–As bond distances ranging from 3.02–3.33 Å. There are three inequivalent As+0.67- sites. In the first As+0.67- site, As+0.67- is bonded to one Ca2+ and three As+0.67- atoms to form distorted AsCaAs3 tetrahedra that share corners with six equivalent AsCa4As2 pentagonal pyramids and corners with five equivalent AsCa3As2 trigonal bipyramids. There are a spread of As–As bond distances ranging from 2.47–2.51 Å. In the second As+0.67- site, As+0.67- is bonded to four equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa4As2 pentagonal pyramids that share corners with four equivalent AsCa4As2 pentagonal pyramids, corners with six equivalent AsCaAs3 tetrahedra, corners with seven equivalent AsCa3As2 trigonal bipyramids, edges with four equivalent AsCa4As2 pentagonal pyramids, and edges with three equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.50 Å. In the third As+0.67- site, As+0.67- is bonded to three equivalent Ca2+ and two As+0.67- atoms to form distorted AsCa3As2 trigonal bipyramids that share corners with seven equivalent AsCa4As2 pentagonal pyramids, corners with five equivalent AsCaAs3 tetrahedra, corners with two equivalent AsCa3As2 trigonal bipyramids, edges with three equivalent AsCa4As2 pentagonal pyramids, and edges with two equivalent AsCa3As2 trigonal bipyramids. The As–As bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs by Materials Project

CaAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are four shorter (3.00 Å) and two longer (3.03 Å) Ca–As bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As2- atoms. There are two shorter (3.04 Å) and four longer (3.07 Å) Ca–As bond lengths. There are two inequivalent As2- sites. In the first As2- site, As2- is bonded in a 7-coordinate geometry to six Ca2+ and one As2- atom. The As–As bond length is 2.59 Å. In the second As2- site, As2- is bonded in a 7-coordinate geometry to six Ca2+ and one As2- atom. The As–As bond length is 2.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3As2 by Materials Project

Ca3As2 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one arsenic molecule and one Ca3As framework. In the Ca3As framework, Ca2+ is bonded in a linear geometry to two equivalent As3- atoms. Both Ca–As bond lengths are 2.72 Å. As3- is bonded to six equivalent Ca2+ atoms to form corner-sharing AsCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAs by Materials Project

CaAs crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaAs sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 5-coordinate geometry to five equivalent As2- atoms. There are a spread of Ca–As bond distances ranging from 2.92–3.17 Å. As2- is bonded in a 6-coordinate geometry to five equivalent Ca2+ and one As2- atom. The As–As bond length is 2.57 Å.

36 MATERIALS SCIENCE↗