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DOE OSTI2020

Materials Data on Sr4CN4 by Materials Project

Sr4CN4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.56–2.87 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.52–2.71 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share a cornercorner with one SrN6 octahedra, edges with two equivalent SrN6 octahedra, and edges with two equivalent SrN5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sr–N bond distances ranging from 2.49–3.03 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share a cornercorner with one SrN5 square pyramid, edges with four equivalent SrN6 octahedra, and edges with two equivalent SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.69–2.88 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 in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the second N3- site, N3- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. In the third N3- site, N3- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 6–52°. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLiGaN2 by Materials Project

LiSrGaN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.95–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.58 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.67–2.90 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with four equivalent GaN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with four equivalent GaN4 tetrahedra. There are two shorter (2.70 Å) and four longer (2.72 Å) Sr–N bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with four GaN4 tetrahedra, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ga–N bond distances ranging from 2.00–2.05 Å. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing GaN4 tetrahedra. There are a spread of Ga–N bond distances ranging from 1.95–2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ga3+ atoms. In the third N3- site, N3- is bonded in a 7-coordinate geometry to two Li1+, three Sr2+, and two equivalent Ga3+ atoms. In the fourth N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLi3MnN3 by Materials Project

Li3SrMnN3 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 SrN6 octahedra, corners with six equivalent LiN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of Li–N bond distances ranging from 2.08–2.24 Å. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share corners with twelve equivalent LiN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.64 Å) and three longer (2.77 Å) Sr–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 Sr2+, and one Mn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrZrN2 by Materials Project

SrZrN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Sr–N bond lengths are 2.64 Å. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Zr–N bond lengths are 2.30 Å. N3- is bonded to three equivalent Sr2+ and three equivalent Zr4+ atoms to form a mixture of edge and corner-sharing NSr3Zr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Sr4Li(BN2)3 by Materials Project

LiSr4(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 SrN6 octahedra. All Li–N bond lengths are 2.40 Å. Sr2+ is bonded to six equivalent N3- atoms to form distorted SrN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with six equivalent SrN6 octahedra, and faces with two equivalent LiN6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Sr–N bond lengths are 2.70 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a 1-coordinate geometry to one Li1+, four equivalent Sr2+, and one B3+ atom.

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Materials Data on SrCeN2 by Materials Project

SrCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.62 Å) Sr–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 SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.50 Å) and four longer (2.62 Å) Ce–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Sr2+ and four equivalent Ce4+ atoms to form a mixture of corner and edge-sharing NSr2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Sr2+ and two equivalent Ce4+ atoms to form NSr4Ce2 octahedra that share corners with six equivalent NSr4Ce2 octahedra and edges with twelve NSr2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on SrReN3 by Materials Project

SrReN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.30 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent ReN4 tetrahedra and edges with two equivalent SrN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.53–2.66 Å. Re7+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with three equivalent SrN6 octahedra and corners with two equivalent ReN4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–68°. There are a spread of Re–N bond distances ranging from 1.75–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Re7+ atom. In the second N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and one Re7+ atom. In the third N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Re7+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrTcN3 by Materials Project

SrTcN3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.66–3.04 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent TcN4 tetrahedra and edges with two equivalent SrN6 octahedra. There are a spread of Sr–N bond distances ranging from 2.53–2.65 Å. Tc7+ is bonded to four N3- atoms to form TcN4 tetrahedra that share corners with three equivalent SrN6 octahedra and corners with two equivalent TcN4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–68°. There are a spread of Tc–N bond distances ranging from 1.73–1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Tc7+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and one Tc7+ atom. In the third N3- site, N3- is bonded in a 3-coordinate geometry to two Sr2+ and one Tc7+ atom.

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Materials Data on Sr4GaN3O by Materials Project

Sr4GaN3O crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.57–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to three N3- and two equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.50–2.97 Å. There are one shorter (2.52 Å) and one longer (2.71 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent O2- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.82 Å. There are a spread of Sr–O bond distances ranging from 2.62–3.26 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- and one O2- atom to form distorted SrN5O octahedra that share corners with four equivalent SrN5O octahedra and edges with four equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Sr–N bond distances ranging from 2.48–2.97 Å. The Sr–O bond length is 2.93 Å. Ga3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Ga–N bond distances ranging from 1.90–1.93 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. In the second N3- site, N3- is bonded to five Sr2+ and one Ga3+ atom to form a mixture of edge and corner-sharing NSr5Ga octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the third N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ga3+ atom. O2- is bonded in a 6-coordinate geometry to six Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Er2Al3Si5N11O3 by Materials Project

Sr2Er2Al3Si5N11O3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to three equivalent N3- and three equivalent O2- atoms to form SrN3O3 octahedra that share corners with three equivalent AlN4 tetrahedra and corners with nine SiN4 tetrahedra. All Sr–N bond lengths are 2.37 Å. All Sr–O bond lengths are 2.57 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with six equivalent AlN4 tetrahedra and corners with six SiN2O2 tetrahedra. There are three shorter (2.41 Å) and three longer (2.47 Å) Sr–N bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Er–N bond lengths are 2.27 Å. In the second Er3+ site, Er3+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Er–N bond lengths are 2.44 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with three SrN3O3 octahedra, corners with two SiN4 tetrahedra, and corners with four equivalent AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Al–N bond distances ranging from 1.81–2.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent SrN6 octahedra, corners with three equivalent AlN4 tetrahedra, and corners with three equivalent SiN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is three shorter (1.73 Å) and one 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 three equivalent SrN3O3 octahedra, corners with three equivalent AlN4 tetrahedra, and corners with three equivalent SiN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There is three shorter (1.68 Å) and one longer (1.99 Å) Si–N bond length. In the third Si4+ site, Si4+ is bonded to two N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with three SrN3O3 octahedra and corners with six SiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–65°. There is one shorter (1.64 Å) and one longer (2.02 Å) Si–N bond length. Both Si–O bond lengths are 1.72 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Sr2+, one Al3+, and one Si4+ atom. In the second N3- site, N3- is bonded to three equivalent Al3+ and one Si4+ atom to form distorted corner-sharing NAl3Si trigonal pyramids. In the third N3- site, N3- is bonded in a tetrahedral geometry to four Si4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one Sr2+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded to one Sr2+, two Er3+, and two equivalent Al3+ atoms to form NSrEr2Al2 trigonal bipyramids that share corners with two equivalent NAl3Si trigonal pyramids and edges with four equivalent NSrEr2Al2 trigonal bipyramids. O2- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Si4+ atoms.

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Materials Data on Sr4N3 by Materials Project

Sr4N3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Sr4N3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.83 Å. In the second Sr2+ site, Sr2+ is bonded to six N+2.67- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.72–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. All Sr–N bond lengths are 2.49 Å. In the fourth Sr2+ site, Sr2+ is bonded in a trigonal non-coplanar geometry to three equivalent N+2.67- atoms. There are two shorter (2.48 Å) and one longer (2.49 Å) Sr–N bond lengths. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third N+2.67- site, N+2.67- is bonded to six Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 3°.

36 MATERIALS SCIENCE↗
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Materials Data on Ba8Sr(BN2)6 by Materials Project

Ba8Sr(BN2)6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and a faceface with one SrN6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are three shorter (2.81 Å) and three longer (3.04 Å) Ba–N bond lengths. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Sr–N bond lengths are 2.67 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. In the second B3+ site, 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 four equivalent Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr3(BN2)2 by Materials Project

Sr3(BN2)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge, corner, and face-sharing SrN6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are three shorter (2.66 Å) and three longer (2.90 Å) Sr–N bond lengths. In the second Sr2+ site, Sr2+ is bonded to six equivalent N3- atoms to form face-sharing SrN6 octahedra. All Sr–N bond lengths are 2.50 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, 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 four equivalent Sr2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCN2 by Materials Project

SrCN2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- atoms to form edge-sharing SrN6 octahedra. All Sr–N bond lengths are 2.65 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Sr2+ and one C4+ atom to form a mixture of distorted edge and corner-sharing NSr3C tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr6FeC2N7 by Materials Project

Sr6FeC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sr–N bond distances ranging from 2.60–3.15 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.04 Å. Fe3+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.86 Å. C3+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C3+ atom. In the fourth N3- site, N3- is bonded to six Sr2+ atoms to form edge-sharing NSr6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sr6CoC2N7 by Materials Project

Sr6CoC2N7 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sr–N bond distances ranging from 2.61–3.10 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.53–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.58–2.81 Å. Co1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Co–N bond lengths are 1.83 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 Sr2+ atoms to form edge-sharing NSr6 octahedra. In the second N3- site, N3- is bonded to five Sr2+ and one Co1+ atom to form distorted NSr5Co octahedra that share a cornercorner with one NSr5Co octahedra and edges with four NSr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one C4+ atom.

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Materials Data on SrN by Materials Project

SrN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N2- atoms to form a mixture of corner and edge-sharing SrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–N bond lengths are 2.69 Å. N2- is bonded to six equivalent Sr2+ atoms to form a mixture of corner and edge-sharing NSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on SrN by Materials Project

SrN is Halite, Rock Salt structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N2- atoms to form a mixture of edge and corner-sharing SrN6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sr–N bond distances ranging from 2.68–2.77 Å. N2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

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