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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca6GaN5 by Materials Project

Ca6GaN5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ca2+ is bonded to five N3- atoms to form a mixture of distorted corner, edge, and face-sharing CaN5 square pyramids. There are a spread of Ca–N bond distances ranging from 2.42–2.80 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Ca2+ atoms to form distorted edge-sharing NCa6 octahedra. In the second N3- site, N3- is bonded in a 7-coordinate geometry to six equivalent Ca2+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(GaN2)2 by Materials Project

Ca5(GaN2)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.47–2.51 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.47 Å. Ga is bonded in a water-like geometry to two N atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ga–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaGaN by Materials Project

CaGaN crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaGaN sheet oriented in the (0, 0, 1) direction. Ca is bonded to five equivalent N atoms to form a mixture of corner and edge-sharing CaN5 square pyramids. There are one shorter (2.41 Å) and four longer (2.55 Å) Ca–N bond lengths. Ga is bonded in a single-bond geometry to one N atom. The Ga–N bond length is 1.86 Å. N is bonded to five equivalent Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedral tilt angles are 8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3GaN3 by Materials Project

Ca3GaN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ca2+ is bonded to five equivalent N3- atoms to form a mixture of corner and edge-sharing CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.41–2.60 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.91 Å. N3- is bonded to five equivalent Ca2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 11–51°.

36 MATERIALS SCIENCE↗