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DOE OSTI2020

Materials Data on CaN6 by Materials Project

CaN6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. There are four shorter (2.57 Å) and four longer (2.63 Å) Ca–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to two equivalent Ca2+ and one N+0.33- atom. The N–N bond length is 1.18 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca49Mo12N56O3 by Materials Project

Sr2Ca49Mo12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to six N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.08 Å. There are one shorter (2.63 Å) and one longer (2.73 Å) Sr–O bond lengths. There are twenty-five inequivalent Ca sites. In the first Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with two CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.33–2.93 Å. In the second Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with eight CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ca–N bond distances ranging from 2.40–2.71 Å. In the third Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share a cornercorner with one CaN5O octahedra, a cornercorner with one CaN4O square pyramid, corners with two MoN4 tetrahedra, edges with six CaN6 octahedra, edges with three CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. In the fourth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with three CaN6 octahedra, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, an edgeedge with one CaN4O square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Ca–N bond distances ranging from 2.34–2.83 Å. In the fifth Ca site, Ca is bonded in a 6-coordinate geometry to five N and one O atom. There are a spread of Ca–N bond distances ranging from 2.47–2.97 Å. The Ca–O bond length is 2.41 Å. In the sixth Ca site, Ca is bonded in a 5-coordinate geometry to four N and one O atom. There are a spread of Ca–N bond distances ranging from 2.36–2.45 Å. The Ca–O bond length is 2.73 Å. In the seventh Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the eighth Ca site, Ca is bonded to four N and one O atom to form CaN4O square pyramids that share corners with two CaN6 octahedra, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with four CaN6 octahedra, and edges with two CaN5 square pyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–N bond distances ranging from 2.49–2.79 Å. The Ca–O bond length is 2.32 Å. In the ninth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two CaN5 square pyramids, corners with two MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three CaN6 octahedra, edges with two CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of Ca–N bond distances ranging from 2.45–2.69 Å. In the tenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, corners with two CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with six CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–25°. There are a spread of Ca–N bond distances ranging from 2.40–2.85 Å. In the eleventh Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with three CaN6 octahedra, corners with two equivalent CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Ca–N bond distances ranging from 2.39–2.88 Å. In the twelfth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one MoN4 tetrahedra, edges with seven CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.36–2.75 Å. In the thirteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with three CaN6 octahedra, edges with three CaN5 square pyramids, edges with two MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 4–35°. There are a spread of Ca–N bond distances ranging from 2.36–2.99 Å. In the fourteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and edges with two equivalent MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of Ca–N bond distances ranging from 2.46–2.67 Å. The Ca–O bond length is 2.31 Å. In the fifteenth Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with three CaN5O octahedra, corners with two CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN4O square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–47°. There are a spread of Ca–N bond distances ranging from 2.43–2.96 Å. The Ca–O bond length is 2.36 Å. In the sixteenth Ca site, Ca is bonded to five N atoms to form distorted CaN5 square pyramids that share corners with six CaN6 octahedra, a cornercorner with one MoN4 tetrahedra, edges with four CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–90°. There are a spread of Ca–N bond distances ranging from 2.34–2.67 Å. In the seventeenth Ca site, Ca is bonded to five N atoms to form CaN5 square pyramids that share corners with five CaN6 octahedra, corners with three MoN4 tetrahedra, edges with four CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedra tilt angles range from 1–88°. There are a spread of Ca–N bond distances ranging from 2.47–2.59 Å. In the eighteenth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with five CaN6 octahedra, a cornercorner with one CaN4O square pyramid, a cornercorner with one MoN4 tetrahedra, edges with five CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–50°. There are a spread of Ca–N bond distances ranging from 2.40–2.59 Å. In the nineteenth Ca site, Ca is bonded to six N atoms to form distorted CaN6 octahedra that share a cornercorner with one CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with three MoN4 tetrahedra, edges with six CaN6 octahedra, edges with two CaN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ca–N bond distances ranging from 2.36–2.76 Å. In the twentieth Ca site, Ca is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Ca–N bond distances ranging from 2.34–3.04 Å. In the twenty-first Ca site, Ca is bonded to four N and one O atom to form distorted CaN4O square pyramids that share corners with four CaN6 octahedra, a cornercorner with one CaN4O square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, and faces with two equivalent CaN5O octahedra. The corner-sharing octahedra tilt angles range from 34–90°. There are a spread of Ca–N bond distances ranging from 2.48–2.71 Å. The Ca–O bond length is 2.26 Å. In the twenty-second Ca site, Ca is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Ca–N bond distances ranging from 2.41–3.02 Å. In the twenty-third Ca site, Ca is bonded to five N and one O atom to form distorted CaN5O octahedra that share corners with four CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with four MoN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with two CaN6 octahedra, and faces with two equivalent CaN4O square pyramids. The corner-sharing octahedra tilt angles range from 0–47°. There are a spread of Ca–N bond distances ranging from 2.37–2.66 Å. The Ca–O bond length is 2.30 Å. In the twenty-fourth Ca site, Ca is bonded to five N atoms to form CaN5 trigonal bipyramids that share corners with two CaN5O octahedra, corners with three CaN5 square pyramids, corners with three MoN4 tetrahedra, edges with two CaN6 octahedra, an edgeedge with one CaN5 square pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ca–N bond distances ranging from 2.33–2.52 Å. In the twenty-fifth Ca site, Ca is bonded to six N atoms to form CaN6 octahedra that share corners with four CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four MoN4 tetrahedra, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ca–N bond distances ranging from 2.48–2.54 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–83°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the second Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with three CaN6 octahedra, corners with three CaN5 square pyramids, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Mo–N bond distances ranging from 1.88–1.91 Å. In the third Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with four CaN6 octahedra, corners with three CaN5 square pyramids, a cornercorner with one CaN5 trigonal bipyramid, and edges with four CaN6 octahedra. The corner-sharing octahedra tilt angles range from 8–81°. There are a spread of Mo–N bond distances ranging from 1.87–1.93 Å. In the fourth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with seven CaN6 octahedra and edges with five CaN6 octahedra. The corner-sharing octahedra tilt angles range from 4–84°. There are a spread of Mo–N bond distances ranging from 1.87–1.91 Å. In the fifth Mo site, Mo is bonded to four N atoms to form MoN4 tetrahedra that share corners with two CaN6 octahedra, corners with four CaN5 square pyramids, corners with two equivalent CaN5 trigonal bipyramids, edges with two CaN6 octahedra, and an edgeedge with one CaN5 square

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7NbSi2N9 by Materials Project

Ca7NbSi2N9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four 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 2.44–2.99 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 octahedra, a cornercorner with one CaN5 square pyramid, a cornercorner with one NbN5 square pyramid, corners with two SiN4 tetrahedra, edges with five CaN6 octahedra, an edgeedge with one CaN5 square pyramid, edges with two equivalent NbN5 square pyramids, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Ca–N bond distances ranging from 2.35–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form CaN5 square pyramids that share corners with four CaN6 octahedra, a cornercorner with one NbN5 square pyramid, edges with four CaN6 octahedra, an edgeedge with one NbN5 square pyramid, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–76°. There are a spread of Ca–N bond distances ranging from 2.37–2.41 Å. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with two equivalent CaN6 octahedra, a cornercorner with one CaN5 square pyramid, corners with two equivalent NbN5 square pyramids, corners with three SiN4 tetrahedra, edges with four CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–49°. There are a spread of Ca–N bond distances ranging from 2.46–2.72 Å. Nb5+ is bonded to five N3- atoms to form distorted NbN5 square pyramids that share corners with six CaN6 octahedra, a cornercorner with one CaN5 square pyramid, edges with four equivalent CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–76°. There are a spread of Nb–N bond distances ranging from 1.91–2.31 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with six CaN6 octahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–42°. There is two shorter (1.75 Å) and two longer (1.82 Å) Si–N bond length. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four CaN6 octahedra, edges with four CaN6 octahedra, an edgeedge with one NbN5 square pyramid, and an edgeedge with one SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–42°. There is two shorter (1.73 Å) and two longer (1.80 Å) Si–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form distorted NCa5Si octahedra that share corners with five NCa5Nb octahedra and edges with seven NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 12–73°. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two Si4+ atoms. In the third N3- site, N3- is bonded to five Ca2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing NCa5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–25°. In the fourth N3- site, N3- is bonded to four Ca2+, one Nb5+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa4NbSi octahedra. The corner-sharing octahedra tilt angles range from 13–73°. In the fifth N3- site, N3- is bonded to five Ca2+ and one Nb5+ atom to form a mixture of edge and corner-sharing NCa5Nb octahedra. The corner-sharing octahedra tilt angles range from 7–13°. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3UN4 by Materials Project

Ca3UN4 crystallizes in the triclinic P1 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 CaN6 octahedra that share corners with six CaN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight CaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are three shorter (2.49 Å) and three longer (2.50 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six CaN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight CaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–22°. There are three shorter (2.49 Å) and three longer (2.50 Å) Ca–N bond lengths. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with two equivalent UN6 octahedra, corners with four equivalent CaN6 octahedra, edges with four equivalent UN6 octahedra, and edges with eight CaN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–N bond distances ranging from 2.45–2.98 Å. U6+ is bonded to six N3- atoms to form UN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with four equivalent UN6 octahedra, and edges with twelve CaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of U–N bond distances ranging from 2.02–2.53 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ca2+ and two equivalent U6+ atoms to form a mixture of edge and corner-sharing NCa4U2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one U6+ atom. In the third N3- site, N3- is bonded to four Ca2+ and two equivalent U6+ atoms to form a mixture of edge and corner-sharing NCa4U2 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(AlN2)2 by Materials Project

Ca3(AlN2)2 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 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent AlN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent AlN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ca–N bond distances ranging from 2.45–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with ten equivalent CaN6 octahedra, corners with four equivalent AlN4 tetrahedra, edges with two equivalent CaN6 octahedra, edges with four equivalent AlN4 tetrahedra, and faces with two equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight CaN6 octahedra, corners with two equivalent AlN4 tetrahedra, edges with five CaN6 octahedra, and an edgeedge with one AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of Al–N bond distances ranging from 1.90–1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaN2)2 by Materials Project

Ca3(GaN2)2 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 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent GaN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent GaN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 13–63°. There are a spread of Ca–N bond distances ranging from 2.42–2.95 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with ten equivalent CaN6 octahedra, corners with four equivalent GaN4 tetrahedra, edges with two equivalent CaN6 octahedra, edges with four equivalent GaN4 tetrahedra, and faces with two equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There are a spread of Ca–N bond distances ranging from 2.43–2.62 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with eight CaN6 octahedra, corners with two equivalent GaN4 tetrahedra, edges with five CaN6 octahedra, and an edgeedge with one GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–81°. There are a spread of Ga–N bond distances ranging from 1.97–2.07 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11(CN5)2 by Materials Project

Ca11N6(CN2)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 trigonal pyramids that share a cornercorner with one CaN6 octahedra, corners with four equivalent CaN5 square pyramids, corners with seven equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, and an edgeedge with one CaN5 square pyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ca–N bond distances ranging from 2.37–2.85 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent CaN4 trigonal pyramids, edges with three CaN6 octahedra, edges with four equivalent CaN5 square pyramids, and edges with four equivalent CaN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Ca–N bond distances ranging from 2.41–2.92 Å. In the third Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with three equivalent CaN5 square pyramids, corners with four equivalent CaN4 trigonal pyramids, edges with four CaN6 octahedra, edges with three equivalent CaN5 square pyramids, and an edgeedge with one CaN4 trigonal pyramid. There are a spread of Ca–N bond distances ranging from 2.31–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with four CaN6 octahedra, and edges with eight equivalent CaN5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.55 Å) and four longer (2.59 Å) Ca–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form distorted NCa6 octahedra that share corners with seven NCa6 octahedra, a cornercorner with one NCa4C trigonal bipyramid, edges with five NCa6 octahedra, and edges with two equivalent NCa4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–52°. In the second N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with two equivalent NCa6 octahedra, corners with two equivalent NCa4C trigonal bipyramids, edges with eleven NCa6 octahedra, and an edgeedge with one NCa4C trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. In the third N3- site, N3- is bonded to five Ca2+ and one C4+ atom to form distorted NCa5C octahedra that share corners with five NCa5C octahedra, a cornercorner with one NCa4C trigonal bipyramid, and edges with eight NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the fourth N3- site, N3- is bonded to four Ca2+ and one C4+ atom to form distorted NCa4C trigonal bipyramids that share corners with five NCa5C octahedra, corners with two equivalent NCa4C trigonal bipyramids, and edges with five NCa6 octahedra. The corner-sharing octahedra tilt angles range from 0–79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3N2 by Materials Project

Ca3N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with seven CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, edges with three CaN4 tetrahedra, and edges with three equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.35–2.71 Å. In the second Ca2+ site, Ca2+ is bonded to four N3- atoms to form CaN4 trigonal pyramids that share a cornercorner with one CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with nine CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with three equivalent CaN5 square pyramids, and edges with two equivalent CaN4 trigonal pyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ca–N bond distances ranging from 2.40–2.63 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form CaN4 tetrahedra that share a cornercorner with one CaN6 octahedra, corners with five equivalent CaN5 square pyramids, corners with four CaN4 tetrahedra, corners with three equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one CaN5 square pyramid, and edges with two equivalent CaN4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ca–N bond distances ranging from 2.34–2.51 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 tetrahedra that share corners with two equivalent CaN6 octahedra, corners with two equivalent CaN5 square pyramids, corners with four CaN4 tetrahedra, corners with six equivalent CaN4 trigonal pyramids, an edgeedge with one CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and an edgeedge with one CaN4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ca–N bond distances ranging from 2.37–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six CaN4 tetrahedra, corners with two equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with four equivalent CaN5 square pyramids, and edges with six CaN4 tetrahedra. There are four shorter (2.68 Å) and two longer (2.80 Å) Ca–N bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. 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°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to seven Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaReN3 by Materials Project

CaReN3 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 CaN6 octahedra that share corners with six equivalent ReN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.52 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 pentagonal pyramids that share corners with four equivalent ReN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with two equivalent ReN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.45–2.59 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent CaN6 octahedra, corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent ReN4 tetrahedra, and an edgeedge with one CaN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–67°. There are a spread of Re–N bond distances ranging from 1.75–1.91 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Re7+ atoms. In the second N3- site, N3- is bonded to three Ca2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing NCa3Re tetrahedra. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to two Ca2+ and one Re7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTcN3 by Materials Project

CaTcN3 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 four equivalent TcN4 tetrahedra, edges with three equivalent CaN6 octahedra, and edges with two equivalent TcN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.49–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent TcN4 tetrahedra, edges with two equivalent CaN6 octahedra, and edges with three equivalent CaN6 pentagonal pyramids. There are a spread of Ca–N bond distances ranging from 2.40–2.50 Å. Tc7+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent CaN6 octahedra, corners with two equivalent CaN6 pentagonal pyramids, corners with two equivalent TcN4 tetrahedra, and an edgeedge with one CaN6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 30–67°. There are a spread of Tc–N bond distances ranging from 1.74–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Tc7+ atoms. In the second N3- site, N3- is bonded to three Ca2+ and one Tc7+ atom to form a mixture of distorted edge and corner-sharing NCa3Tc tetrahedra. In the third N3- site, N3- is bonded in a distorted T-shaped geometry to two Ca2+ and one Tc7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(SiN3)2 by Materials Project

Ca5(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with four SiN4 tetrahedra, a cornercorner with one CaN5 trigonal bipyramid, edges with three equivalent CaN6 octahedra, edges with two SiN4 tetrahedra, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.36–2.83 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with two equivalent CaN6 octahedra, corners with two equivalent SiN4 tetrahedra, edges with four equivalent CaN6 octahedra, and edges with two SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Ca–N bond distances ranging from 2.39–2.57 Å. In the third 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 2.46–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.33–2.92 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Si–N bond distances ranging from 1.75–1.84 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with two equivalent CaN5 trigonal bipyramids, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and an edgeedge with one CaN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–41°. There is two shorter (1.75 Å) and two longer (1.83 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ca2+ and one Si4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to five Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded to five Ca2+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing NCa5Si octahedra. The corner-sharing octahedra tilt angles range from 19–76°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4CN4 by Materials Project

Ca4N2(CN2) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share a cornercorner with one CaN6 octahedra, corners with four equivalent CaN5 trigonal bipyramids, corners with four equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent CaN5 square pyramids, corners with three equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.65 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share a cornercorner with one CaN5 square pyramid, corners with three equivalent CaN4 trigonal pyramids, edges with four equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, edges with two equivalent CaN5 trigonal bipyramids, and edges with three equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.50–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent CaN6 octahedra, corners with four equivalent CaN5 square pyramids, corners with three equivalent CaN5 trigonal bipyramids, corners with two equivalent CaN4 trigonal pyramids, and edges with three equivalent CaN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–N bond distances ranging from 2.35–2.53 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent NCa6 octahedra, a cornercorner with one NCa4C trigonal bipyramid, edges with four NCa6 octahedra, and edges with two equivalent NCa4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–54°. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Ca2+ and one C4+ atom. In the third N3- site, N3- is bonded to four Ca2+ and one C4+ atom to form distorted NCa4C trigonal bipyramids that share corners with three NCa6 octahedra, corners with two equivalent NCa4C trigonal bipyramids, and edges with five NCa6 octahedra. The corner-sharing octahedra tilt angles range from 5–78°. In the fourth N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent NCa6 octahedra, corners with two equivalent NCa4C trigonal bipyramids, edges with six NCa6 octahedra, and edges with three equivalent NCa4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCaGaN2 by Materials Project

LiCaGaN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with four equivalent GaN4 tetrahedra, edges with three equivalent CaN6 octahedra, an edgeedge with one LiN4 tetrahedra, and edges with two equivalent GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–61°. There are a spread of Li–N bond distances ranging from 2.09–2.25 Å. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with six equivalent LiN4 tetrahedra, corners with six equivalent GaN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent LiN4 tetrahedra, and edges with three equivalent GaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.45–2.66 Å. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six equivalent CaN6 octahedra, corners with two equivalent GaN4 tetrahedra, corners with four equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, an edgeedge with one GaN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. There are a spread of Ga–N bond distances ranging from 1.99–2.04 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 Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three equivalent Ca2+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ca2Mg(SiN3)2 by Materials Project

Li4Ca2Mg(SiN3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with three equivalent LiN4 tetrahedra, corners with three equivalent SiN4 tetrahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent SiN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with three equivalent CaN6 octahedra, edges with two equivalent SiN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.44–2.55 Å. Mg2+ is bonded in a square co-planar geometry to four equivalent N3- atoms. All Mg–N bond lengths are 2.21 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with four equivalent CaN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with two equivalent CaN6 octahedra, an edgeedge with one SiN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of Si–N bond distances ranging from 1.75–1.83 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Li1+, two equivalent Ca2+, and two equivalent Si4+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to three equivalent Li1+, two equivalent Ca2+, one Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
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↗