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DOE OSTI2020

Materials Data on LiCaAlN2 by Materials Project

LiCaAlN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with four equivalent AlN4 tetrahedra, edges with three equivalent CaN6 octahedra, an edgeedge with one LiN4 tetrahedra, and edges with two equivalent AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–63°. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with six equivalent LiN4 tetrahedra, corners with six equivalent AlN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent AlN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.42–2.69 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with two equivalent AlN4 tetrahedra, corners with four equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, an edgeedge with one AlN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Al–N bond distances ranging from 1.92–1.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three equivalent Ca2+, and two equivalent Al3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three equivalent Ca2+, and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaMgSiN3 by Materials Project

LiCaMgSiN3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Li–N bond distances ranging from 2.03–2.78 Å. Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent MgN4 tetrahedra, corners with four equivalent SiN4 tetrahedra, edges with three equivalent CaN6 pentagonal pyramids, edges with two equivalent MgN4 tetrahedra, and edges with two equivalent SiN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.50–2.79 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with four equivalent CaN6 pentagonal pyramids, corners with four equivalent SiN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with two equivalent MgN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.10 Å) Mg–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 pentagonal pyramids, corners with four equivalent MgN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and an edgeedge with one SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.82 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+, two equivalent Ca2+, and two equivalent Si4+ atoms to form distorted edge-sharing NLiCa2Si2 trigonal bipyramids. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, two equivalent Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2VN3 by Materials Project

Ca2VN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, edges with two equivalent CaN6 pentagonal pyramids, and edges with three equivalent VN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.43–2.60 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.45–2.82 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent VN4 tetrahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of V–N bond distances ranging from 1.76–1.88 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent V5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ca3(SiN3)2 by Materials Project

Li4Ca3(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with three equivalent LiN4 tetrahedra, corners with three equivalent SiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–85°. There are a spread of Li–N bond distances ranging from 1.98–2.27 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.42–2.70 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four equivalent SiN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with two equivalent SiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are four shorter (2.55 Å) and two longer (2.83 Å) Ca–N bond lengths. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, an edgeedge with one CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Si–N bond distances ranging from 1.73–1.86 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three equivalent Li1+, three Ca2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Ca2+, and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaMoN3 by Materials Project

CaMoN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ca2+ is bonded to six N+2.67- atoms to form CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent MoN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, and edges with four equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–N bond distances ranging from 2.35–2.56 Å. Mo6+ is bonded to five N+2.67- atoms to form MoN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with four equivalent MoN5 trigonal bipyramids, edges with four equivalent CaN6 octahedra, and edges with two equivalent MoN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mo–N bond distances ranging from 1.94–2.24 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one N+2.67- atom. The N–N bond length is 1.19 Å. In the second N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and three equivalent Mo6+ atoms to form NCa2Mo3 trigonal bipyramids that share corners with four equivalent NCa2Mo3 trigonal bipyramids, corners with two equivalent NCa2Mo2 trigonal pyramids, edges with two equivalent NCa2Mo3 trigonal bipyramids, and edges with four equivalent NCa2Mo2 trigonal pyramids. In the third N+2.67- site, N+2.67- is bonded to two equivalent Ca2+ and two equivalent Mo6+ atoms to form distorted NCa2Mo2 trigonal pyramids that share corners with two equivalent NCa2Mo3 trigonal bipyramids, corners with four equivalent NCa2Mo2 trigonal pyramids, and edges with four equivalent NCa2Mo3 trigonal bipyramids.

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DOE OSTI2020

Materials Data on Ca5(RuN3)2 by Materials Project

Ca5(RuN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent RuN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent RuN4 tetrahedra, and edges with four equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.38–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.48–3.02 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share a cornercorner with one CaN6 pentagonal pyramid, corners with two equivalent RuN4 tetrahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 pentagonal pyramids, edges with two equivalent RuN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. There are a spread of Ca–N bond distances ranging from 2.35–2.65 Å. Ru4+ is bonded to four N3- atoms to form distorted RuN4 tetrahedra that share corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent CaN5 trigonal bipyramids, an edgeedge with one CaN6 pentagonal pyramid, an edgeedge with one RuN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ru–N bond distances ranging from 1.85–2.47 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ru4+ atoms. In the second N3- site, N3- is bonded to five Ca2+ and one Ru4+ atom to form a mixture of distorted corner, edge, and face-sharing NCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 15–71°. In the third N3- site, N3- is bonded to five Ca2+ and one Ru4+ atom to form a mixture of distorted corner and edge-sharing NCa5Ru octahedra. The corner-sharing octahedra tilt angles range from 15–71°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3BN3 by Materials Project

Ca3BN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CaN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.53 Å) and two longer (2.73 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with five equivalent CaN5 square pyramids, edges with four equivalent CaN6 octahedra, and edges with four equivalent CaN5 square pyramids. There are one shorter (2.26 Å) and four longer (2.57 Å) Ca–N bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CaMnN3 by Materials Project

Li3CaMnN3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–55°. There are a spread of Li–N bond distances ranging from 2.01–2.21 Å. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.52 Å) and three longer (2.65 Å) Ca–N bond lengths. Mn4+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Mn–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to four equivalent Li1+, two equivalent Ca2+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg2N2 by Materials Project

CaMg2N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent MgN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent MgN4 tetrahedra. All Ca–N bond lengths are 2.62 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent MgN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent MgN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are three shorter (2.13 Å) and one longer (2.29 Å) Mg–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCa4(BN2)3 by Materials Project

LiCa4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent N3- atoms to form LiN6 octahedra that share faces with eight equivalent CaN6 octahedra. All Li–N bond lengths are 2.23 Å. Ca2+ is bonded to six equivalent N3- atoms to form distorted CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Ca–N bond lengths are 2.56 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. N3- is bonded in a 6-coordinate geometry to one Li1+, four equivalent Ca2+, and one B3+ atom.

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DOE OSTI2020

Materials Data on Li2CaN2 by Materials Project

Li2CaN2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N2- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–54°. There are one shorter (2.08 Å) and three longer (2.14 Å) Li–N bond lengths. Ca2+ is bonded to six equivalent N2- atoms to form CaN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent LiN4 tetrahedra. All Ca–N bond lengths are 2.49 Å. N2- is bonded to four equivalent Li1+ and three equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NLi4Ca3 pentagonal bipyramids.

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Materials Data on CaCeN2 by Materials Project

CaCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ca–N bond lengths. Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with six equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent CaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.40 Å) and four longer (2.55 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ca2+ and four equivalent Ce4+ atoms to form a mixture of edge and corner-sharing NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Ca2+ and two equivalent Ce4+ atoms to form NCa4Ce2 octahedra that share corners with six equivalent NCa4Ce2 octahedra and edges with twelve NCa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(ZnN)2 by Materials Project

Ca(ZnN)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with twelve equivalent ZnN4 tetrahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZnN4 tetrahedra. All Ca–N bond lengths are 2.55 Å. Zn2+ is bonded to four equivalent N3- atoms to form ZnN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with six equivalent ZnN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with three equivalent ZnN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.10 Å) and one longer (2.30 Å) Zn–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Ca2+ and four equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCaN3 by Materials Project

NaCaN3 is Ilmenite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with three equivalent NaN6 octahedra, and edges with four equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of Na–N bond distances ranging from 2.48–2.55 Å. Ca2+ is bonded to six N1- atoms to form CaN6 octahedra that share corners with four equivalent NaN6 octahedra, edges with three equivalent CaN6 octahedra, and edges with four equivalent NaN6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. All Ca–N bond lengths are 2.45 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded to two equivalent Na1+ and two equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing NNa2Ca2 trigonal pyramids. In the second N1- site, N1- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+ and two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CaHfN2 by Materials Project

CaHfN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Ca–N bond lengths are 2.49 Å. Hf4+ is bonded to six equivalent N3- atoms to form HfN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 8°. All Hf–N bond lengths are 2.24 Å. N3- is bonded to three equivalent Ca2+ and three equivalent Hf4+ atoms to form a mixture of edge and corner-sharing NCa3Hf3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrN2 by Materials Project

CaZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent N3- atoms to form CaN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Ca–N bond lengths are 2.50 Å. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent CaN6 octahedra, edges with six equivalent CaN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Zr–N bond lengths are 2.28 Å. N3- is bonded to three equivalent Ca2+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NCa3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(BN2)3 by Materials Project

Ca5(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form a mixture of distorted edge, face, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ca–N bond lengths are 2.66 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent N+2.17- atoms to form face-sharing CaN6 octahedra. All Ca–N bond lengths are 2.35 Å. B1+ is bonded in a linear geometry to two equivalent N+2.17- atoms. Both B–N bond lengths are 1.35 Å. N+2.17- is bonded in a 1-coordinate geometry to five Ca2+ and one B1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3N2 by Materials Project

Ca3N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six equivalent N3- atoms to form edge-sharing CaN6 octahedra. All Ca–N bond lengths are 2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted trigonal non-coplanar geometry to four equivalent N3- atoms. There are three shorter (2.34 Å) and one longer (3.03 Å) Ca–N bond lengths. N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

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