Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SrN6”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrN6 by Materials Project

SrN6 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent N+0.33- atoms. There are four shorter (2.72 Å) and four longer (2.75 Å) Sr–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 Sr2+ 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 Sr51W12N56O3 by Materials Project

Sr51W12N56O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.64–3.18 Å. In the second Sr site, Sr is bonded to four N and one O atom to form distorted SrN4O square pyramids that share a cornercorner with one SrN5O octahedra, a cornercorner with one SrN4O square pyramid, corners with four WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, and an edgeedge with one SrN5O octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sr–N bond distances ranging from 2.62–2.88 Å. The Sr–O bond length is 2.60 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.67–3.07 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to four N and one O atom. There are a spread of Sr–N bond distances ranging from 2.45–3.28 Å. The Sr–O bond length is 2.46 Å. In the fifth Sr site, Sr is bonded to six N atoms to form SrN6 octahedra that share corners with two SrN6 octahedra, a cornercorner with one SrN4O square pyramid, a cornercorner with one WN4 tetrahedra, edges with five SrN6 octahedra, edges with two WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–23°. There are a spread of Sr–N bond distances ranging from 2.61–2.85 Å. In the sixth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share corners with three SrN6 octahedra, a cornercorner with one WN4 tetrahedra, edges with four SrN6 octahedra, and edges with two WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of Sr–N bond distances ranging from 2.55–2.98 Å. In the seventh Sr site, Sr is bonded to five N atoms to form distorted SrN5 trigonal bipyramids that share corners with three SrN4O square pyramids, corners with three WN4 tetrahedra, an edgeedge with one SrN5 square pyramid, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.51–2.74 Å. In the eighth Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.54–3.07 Å. In the ninth Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.55–3.20 Å. In the tenth Sr site, Sr is bonded to five N atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 octahedra, corners with two SrN4O square pyramids, corners with three WN4 tetrahedra, edges with four SrN6 octahedra, and an edgeedge with one SrN5 square pyramid. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sr–N bond distances ranging from 2.51–2.85 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six N and one O atom. There are a spread of Sr–N bond distances ranging from 2.66–2.85 Å. The Sr–O bond length is 3.05 Å. In the twelfth Sr site, Sr is bonded to five N and one O atom to form SrN5O octahedra that share corners with two SrN4O square pyramids, corners with two WN4 tetrahedra, edges with three SrN6 octahedra, edges with three SrN4O square pyramids, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.87 Å. The Sr–O bond length is 2.60 Å. In the thirteenth Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.43–3.02 Å. In the fourteenth Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.87 Å. In the fifteenth Sr site, Sr is bonded to five N and one O atom to form distorted SrN5O octahedra that share corners with two SrN6 octahedra, a cornercorner with one SrN4O square pyramid, a cornercorner with one WN4 tetrahedra, edges with four SrN6 octahedra, an edgeedge with one SrN4O square pyramid, and edges with two WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Sr–N bond distances ranging from 2.57–2.85 Å. The Sr–O bond length is 2.66 Å. In the sixteenth Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are a spread of Sr–N bond distances ranging from 2.57–3.00 Å. In the seventeenth Sr site, Sr is bonded to five N atoms to form distorted SrN5 square pyramids that share corners with two SrN6 octahedra, corners with four WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 octahedra, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Sr–N bond distances ranging from 2.44–3.13 Å. In the eighteenth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share a cornercorner with one SrN5O octahedra, corners with three WN4 tetrahedra, edges with five SrN6 octahedra, edges with two SrN5 square pyramids, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Sr–N bond distances ranging from 2.48–3.01 Å. In the nineteenth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share corners with three SrN6 octahedra, a cornercorner with one WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with four SrN6 octahedra, an edgeedge with one SrN5 square pyramid, edges with two equivalent WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–51°. There are a spread of Sr–N bond distances ranging from 2.53–2.99 Å. In the twentieth Sr site, Sr is bonded to five N atoms to form distorted SrN5 square pyramids that share a cornercorner with one SrN6 octahedra, corners with two WN4 tetrahedra, corners with two SrN5 trigonal bipyramids, edges with two SrN5O octahedra, an edgeedge with one SrN5 square pyramid, an edgeedge with one WN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 8°. There are a spread of Sr–N bond distances ranging from 2.50–2.92 Å. In the twenty-first Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.49–3.21 Å. In the twenty-second Sr site, Sr is bonded in a 6-coordinate geometry to six N atoms. There are a spread of Sr–N bond distances ranging from 2.50–3.27 Å. In the twenty-third Sr site, Sr is bonded in a 5-coordinate geometry to three N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.62–2.93 Å. There are one shorter (2.27 Å) and one longer (2.47 Å) Sr–O bond lengths. In the twenty-fourth Sr site, Sr is bonded to four N and one O atom to form SrN4O square pyramids that share corners with two SrN6 octahedra, a cornercorner with one SrN4O square pyramid, corners with three WN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two equivalent SrN5O octahedra, and an edgeedge with one SrN4O square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Sr–N bond distances ranging from 2.57–2.83 Å. The Sr–O bond length is 2.73 Å. In the twenty-fifth Sr site, Sr is bonded to six N atoms to form distorted SrN6 octahedra that share corners with three SrN6 octahedra, a cornercorner with one SrN5 square pyramid, a cornercorner with one WN4 tetrahedra, edges with two SrN6 octahedra, and edges with two WN4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–62°. There are a spread of Sr–N bond distances ranging from 2.60–2.95 Å. In the twenty-sixth Sr site, Sr is bonded to six N atoms to form SrN6 octahedra that share corners with four SrN6 octahedra, corners with two equivalent SrN5 square pyramids, corners with four WN4 tetrahedra, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Sr–N bond distances ranging from 2.62–2.76 Å. There are six inequivalent W sites. In the first W site, W is bonded to four N atoms to form distorted WN4 tetrahedra that share a cornercorner with one SrN5O octahedra, corners with three SrN4O square pyramids, and a cornercorner with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 5°. There are a spread of W–N bond distances ranging from 1.88–1.98 Å. In the second W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with three SrN6 octahedra, a cornercorner with one SrN5 square pyramid, a cornercorner with one SrN5 trigonal bipyramid, and edges with four SrN6 octahedra. The corner-sharing octahedra tilt angles range from 11–67°. There are a spread of W–N bond distances ranging from 1.89–1.94 Å. In the third W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with five SrN6 octahedra and edges with four SrN5O octahedra. The corner-sharing octahedra tilt angles range from 8–84°. There are a spread of W–N bond distances ranging from 1.91–1.95 Å. In the fourth W site, W is bonded to four N atoms to form WN4 tetrahedra that share a cornercorner with one SrN6 octahedra, corners with four SrN4O square pyramids, corners with three SrN5 trigonal bipyramids, an edgeedge with one SrN5O octahedra, and an edgeedge with one SrN5 square pyramid. The corner-sharing octahedral tilt angles are 4°. There are a spread of W–N bond distances ranging from 1.91–1.95 Å. In the fifth W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with two SrN6 octahedra, corners with three SrN4O square pyramids, an edgeedge with one SrN6 octahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–81°. There are a spread of W–N bond distances ranging from 1.88–1.93 Å. In the sixth W site, W is bonded to four N atoms to form WN4 tetrahedra that share corners with two SrN4O square pyramids, a cornercorner with one SrN5 trigonal bipyramid, and edges with two SrN6 octahedra. There is two shorter (1.91 Å) and two longer (1.93 Å) W–N bond length. There are twenty-eight inequivalent N sites. In the first N site, N is bonded to five Sr and one W atom to form distorted NSr5W octahedra that share corners with two NSr6 octahedra, a cornercorner with one NSr4W trigonal bipyramid, edges with six NSr6 octahedra, and an edgeedge with one NSr4W trigonal bipyramid. The corner-sharing octahedra tilt angles range from 5–9°. In the second N site, N is bonded to four Sr and one W atom to form distorted NSr4W trigonal bipyramids that share corners with two NSr6 octahedra, edges with four NSr5W octahedra, and an edgeedge with one NSr4W trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–21°. In the third N site, N is bonded in a 5-coordinate geometry to four Sr and one W atom. In the fourth N site, N is bonded to five Sr and one W atom to form distorted NSr5W octahedra that share a cornercorner with one NSr5W octahedra, a cornercorner with one OSr6 octahedra, edges with nine NSr6 octahedra, and an edgeedge with one NSr4W trigonal bipyramid. The corner-sharing octahedra tilt angles range from 11–15°. In the fifth N site, N is bonded in a 6-coordinate geometry to five Sr and one W atom. In the sixth N site, N is bonded to six Sr atoms to form a mixture of edge and corner-sharing NSr6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. In the seventh N site, N is bonded to five Sr and one W atom to form distorted NSr5W octahedra that share corners with five NSr5W octahedra,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Mo2N7 by Materials Project

Sr5Mo2N7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five 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 2.59–3.07 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with two equivalent SrN6 octahedra, a cornercorner with one SrN6 pentagonal pyramid, corners with three MoN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, edges with two equivalent SrN5 square pyramids, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–83°. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with three equivalent SrN6 pentagonal pyramids, corners with two equivalent SrN5 square pyramids, corners with three MoN4 tetrahedra, a cornercorner with one SrN5 trigonal bipyramid, edges with two equivalent SrN6 octahedra, edges with two equivalent MoN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.58–2.94 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 octahedra, corners with three equivalent SrN6 pentagonal pyramids, corners with four MoN4 tetrahedra, edges with two equivalent SrN6 octahedra, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.56–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with three equivalent SrN6 octahedra, a cornercorner with one SrN5 square pyramid, corners with two equivalent MoN4 tetrahedra, corners with three equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two equivalent SrN5 square pyramids, edges with two equivalent MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–73°. There are a spread of Sr–N bond distances ranging from 2.60–2.95 Å. There are two inequivalent Mo+5.50+ sites. In the first Mo+5.50+ site, Mo+5.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with two equivalent SrN6 pentagonal pyramids, a cornercorner with one SrN5 square pyramid, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one MoN4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–89°. There are a spread of Mo–N bond distances ranging from 1.84–2.04 Å. In the second Mo+5.50+ site, Mo+5.50+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one SrN6 octahedra, corners with two equivalent SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN6 pentagonal pyramids, and an edgeedge with one SrN5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mo–N bond distances ranging from 1.88–1.90 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded to three Sr2+ and two equivalent Mo+5.50+ atoms to form a mixture of distorted corner and edge-sharing NSr3Mo2 square pyramids. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three Sr2+ and one Mo+5.50+ atom. In the third N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo square pyramids that share corners with two NSr3Mo2 square pyramids, corners with two equivalent NSr4Mo trigonal bipyramids, and edges with two NSr4Mo square pyramids. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo+5.50+ atom. In the fifth N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo trigonal bipyramids that share corners with five NSr3Mo2 square pyramids, an edgeedge with one NSr4Mo square pyramid, and edges with two equivalent NSr4Mo trigonal bipyramids. In the sixth N3- site, N3- is bonded to four Sr2+ and one Mo+5.50+ atom to form distorted NSr4Mo square pyramids that share a cornercorner with one NSr4Mo square pyramid, a cornercorner with one NSr4Mo trigonal bipyramid, edges with three NSr3Mo2 square pyramids, and an edgeedge with one NSr4Mo trigonal bipyramid. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8(MnN3)3 by Materials Project

Sr8(MnN3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with five SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two SrN5 square pyramids, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.58–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with three SrN5 square pyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.71–3.14 Å. In the fourth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with three SrN5 square pyramids, a cornercorner with one SrN5 trigonal bipyramid, edges with two SrN6 pentagonal pyramids, edges with two SrN5 square pyramids, and edges with two SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.64–2.96 Å. In the fifth 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 2.62–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share a cornercorner with one SrN6 pentagonal pyramid, corners with five SrN5 square pyramids, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one SrN5 square pyramid, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.65–2.83 Å. In the seventh Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 square pyramids that share corners with three SrN6 pentagonal pyramids, corners with two SrN5 trigonal bipyramids, edges with two SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.60–2.85 Å. In the eighth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one SrN6 pentagonal pyramid, a cornercorner with one SrN5 square pyramid, edges with three SrN6 pentagonal pyramids, an edgeedge with one SrN5 square pyramid, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.54–2.87 Å. There are three inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.71–1.76 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Mn–N bond distances ranging from 1.70–1.78 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Mn–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the third N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form distorted edge-sharing NSr5Mn octahedra. In the fourth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the fifth N3- site, N3- is bonded to five Sr2+ and one Mn+3.67+ atom to form a mixture of distorted corner and edge-sharing NSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 9–30°. In the sixth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+3.67+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Li3NbN4 by Materials Project

Li3Sr2NbN4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with six SrN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with two equivalent NbN4 tetrahedra, edges with three SrN6 octahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one NbN4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Li–N bond distances ranging from 2.11–2.36 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 2.07–2.50 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with four equivalent SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, corners with four equivalent NbN4 tetrahedra, edges with four equivalent SrN6 octahedra, an edgeedge with one NbN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.68–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with two equivalent NbN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with six SrN6 octahedra, edges with two equivalent LiN4 tetrahedra, and edges with two equivalent NbN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.78 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with six SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, edges with three SrN6 octahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–82°. There is three shorter (1.98 Å) and one longer (2.01 Å) Nb–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Nb5+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Li3TaN4 by Materials Project

Li3Sr2TaN4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with six SrN6 octahedra, corners with two equivalent LiN4 tetrahedra, corners with two equivalent TaN4 tetrahedra, edges with three SrN6 octahedra, an edgeedge with one LiN4 tetrahedra, and an edgeedge with one TaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–58°. There are a spread of Li–N bond distances ranging from 2.10–2.36 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 2.07–2.49 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with four equivalent SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, corners with four equivalent TaN4 tetrahedra, edges with four equivalent SrN6 octahedra, an edgeedge with one TaN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Sr–N bond distances ranging from 2.69–2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with two equivalent TaN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with six SrN6 octahedra, edges with two equivalent LiN4 tetrahedra, and edges with two equivalent TaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.62–2.79 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with six SrN6 octahedra, corners with four equivalent LiN4 tetrahedra, edges with three SrN6 octahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–82°. There is three shorter (1.97 Å) and one longer (2.00 Å) Ta–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 7-coordinate geometry to three Li1+, three Sr2+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MoN4 by Materials Project

Sr3MoN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–3.28 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with three MoN4 tetrahedra, an edgeedge with one SrN6 pentagonal pyramid, an edgeedge with one MoN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.53–2.87 Å. In the third Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two MoN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one SrN6 pentagonal pyramid, edges with two equivalent MoN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.64–2.75 Å. In the fourth 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 2.50–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Sr–N bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share a cornercorner with one SrN6 pentagonal pyramid, corners with two equivalent SrN5 trigonal bipyramids, and edges with two equivalent SrN6 pentagonal pyramids. There are a spread of Mo–N bond distances ranging from 1.87–1.90 Å. In the second Mo6+ site, Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent SrN5 trigonal bipyramids, and edges with two equivalent SrN5 trigonal bipyramids. There is two shorter (1.87 Å) and two longer (1.90 Å) Mo–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Mo6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Sr2+ and one Mo6+ atom. In the third N3- site, N3- is bonded to three Sr2+ and one Mo6+ atom to form distorted NSr3Mo trigonal pyramids that share corners with two equivalent NSr4Mo trigonal bipyramids, an edgeedge with one NSr4Mo trigonal bipyramid, and an edgeedge with one NSr3Mo trigonal pyramid. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Sr2+ and one Mo6+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to five Sr2+ and one Mo6+ atom. In the sixth N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form distorted NSr4Mo trigonal bipyramids that share a cornercorner with one NSr4Mo trigonal bipyramid, corners with two equivalent NSr3Mo trigonal pyramids, an edgeedge with one NSr4Mo trigonal bipyramid, and an edgeedge with one NSr3Mo trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2FeN2 by Materials Project

Sr2FeN2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four N3- atoms to form distorted SrN4 trigonal pyramids that share a cornercorner with one SrN6 octahedra, corners with three equivalent SrN4 tetrahedra, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–N bond distances ranging from 2.62–2.73 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share a cornercorner with one SrN4 tetrahedra, a cornercorner with one SrN4 trigonal pyramid, edges with two equivalent SrN6 octahedra, edges with two equivalent SrN4 tetrahedra, and edges with two equivalent SrN4 trigonal pyramids. There are a spread of Sr–N bond distances ranging from 2.60–2.78 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 2.56–2.75 Å. In the fourth Sr2+ site, Sr2+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Sr–N bond distances ranging from 2.63–2.69 Å. In the fifth Sr2+ site, Sr2+ is bonded to four N3- atoms to form distorted SrN4 tetrahedra that share a cornercorner with one SrN6 octahedra, corners with three equivalent SrN4 trigonal pyramids, and edges with two equivalent SrN6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Sr–N bond distances ranging from 2.61–2.72 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.85 Å. In the second Fe2+ site, Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There is one shorter (1.82 Å) and two longer (1.87 Å) Fe–N bond length. In the third Fe2+ site, Fe2+ is bonded in a distorted trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.77–1.83 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Fe2+ atom to form distorted NSr5Fe octahedra that share corners with eleven NSr5Fe octahedra, corners with three equivalent NSr3Fe2 trigonal bipyramids, and an edgeedge with one NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second N3- site, N3- is bonded to five Sr2+ and one Fe2+ atom to form distorted NSr5Fe octahedra that share corners with four NSr5Fe octahedra, corners with three equivalent NSr3Fe2 trigonal bipyramids, edges with six NSr5Fe octahedra, and an edgeedge with one NSr3Fe2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–61°. In the third N3- site, N3- is bonded to three Sr2+ and two equivalent Fe2+ atoms to form distorted NSr3Fe2 trigonal bipyramids that share corners with seven NSr5Fe octahedra, edges with three NSr5Fe octahedra, and an edgeedge with one NSr3Fe2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–76°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe2+ atom to form distorted NSr5Fe octahedra that share corners with six NSr5Fe octahedra, a cornercorner with one NSr3Fe2 trigonal bipyramid, edges with six NSr5Fe octahedra, and an edgeedge with one NSr3Fe2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–63°. In the fifth N3- site, N3- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted NSr4Fe2 octahedra that share corners with six NSr5Fe octahedra, edges with five NSr5Fe octahedra, and an edgeedge with one NSr3Fe2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2TaN3 by Materials Project

Sr2TaN3 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 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.60–3.19 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent TaN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, and edges with three equivalent TaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.60–2.88 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent TaN4 tetrahedra, and edges with three equivalent SrN6 pentagonal pyramids. There are a spread of Ta–N bond distances ranging from 1.91–2.00 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ta5+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ta5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2NbN3 by Materials Project

Sr2NbN3 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 to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent NbN4 tetrahedra, edges with two equivalent SrN6 pentagonal pyramids, and edges with three equivalent NbN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.61–2.87 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 2.60–3.09 Å. Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent NbN4 tetrahedra, and edges with three equivalent SrN6 pentagonal pyramids. There are a spread of Nb–N bond distances ranging from 1.91–2.03 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sr2+ and one Nb5+ atom to form distorted edge-sharing NSr4Nb trigonal bipyramids. In the second N3- site, N3- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Nb5+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Nb5+ atoms. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3MoN4 by Materials Project

Sr3MoN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. 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 2.53–3.06 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 pentagonal pyramids that share corners with two equivalent SrN6 pentagonal pyramids, corners with two equivalent MoN4 tetrahedra, an edgeedge with one SrN6 pentagonal pyramid, and edges with two equivalent MoN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.58–2.97 Å. In the third 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 2.60–3.14 Å. Mo6+ is bonded to four N3- atoms to form MoN4 tetrahedra that share corners with two equivalent SrN6 pentagonal pyramids and edges with two equivalent SrN6 pentagonal pyramids. There is one shorter (1.87 Å) and three longer (1.89 Å) Mo–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Mo6+ atom. In the second N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form a mixture of distorted edge and corner-sharing NSr4Mo square pyramids. In the third N3- site, N3- is bonded to four Sr2+ and one Mo6+ atom to form a mixture of edge and corner-sharing NSr4Mo trigonal bipyramids. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Li4(GeN3)2 by Materials Project

Li4Sr3Ge2N6 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 SrN6 octahedra, corners with three equivalent LiN4 tetrahedra, corners with three equivalent GeN4 tetrahedra, an edgeedge with one SrN6 octahedra, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–89°. There are a spread of Li–N bond distances ranging from 2.01–2.45 Å. There are two 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 2.64–2.81 Å. In the second Sr2+ site, Sr2+ is bonded to six N3- atoms to form distorted SrN6 octahedra that share corners with four equivalent GeN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, edges with two equivalent GeN4 tetrahedra, and edges with four equivalent LiN4 tetrahedra. There are four shorter (2.74 Å) and two longer (2.96 Å) Sr–N bond lengths. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent SrN6 octahedra, corners with six equivalent LiN4 tetrahedra, an edgeedge with one SrN6 octahedra, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent LiN4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–61°. There are a spread of Ge–N bond distances ranging from 1.85–2.04 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 Sr2+, and one Ge4+ atom. In the second N3- site, N3- is bonded in a 7-coordinate geometry to two equivalent Li1+, three Sr2+, and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeN2 by Materials Project

SrCeN2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sr2+ is bonded to six N3- atoms to form SrN6 octahedra that share corners with two equivalent CeN6 octahedra, corners with four equivalent SrN6 octahedra, edges with four equivalent SrN6 octahedra, and edges with eight equivalent CeN6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.63 Å) and two longer (2.88 Å) Sr–N bond lengths. Ce4+ is bonded to six N3- atoms to form CeN6 octahedra that share corners with two equivalent SrN6 octahedra, corners with four equivalent CeN6 octahedra, edges with four equivalent CeN6 octahedra, and edges with eight equivalent SrN6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.27 Å) and four longer (2.63 Å) Ce–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Sr2+ and three equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second N3- site, N3- is bonded to three equivalent Sr2+ and three equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.63 Å) and one longer (2.88 Å) N–Sr bond lengths. In the third N3- site, N3- is bonded to three equivalent Sr2+ and three equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are one shorter (2.27 Å) and two longer (2.63 Å) N–Ce bond lengths. In the fourth N3- site, N3- is bonded to three equivalent Sr2+ and three equivalent Ce4+ atoms to form a mixture of distorted corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are two shorter (2.63 Å) and one longer (2.88 Å) N–Sr bond lengths. There are one shorter (2.27 Å) and two longer (2.63 Å) N–Ce bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg2N2 by Materials Project

SrMg2N2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent N3- atoms to form SrN6 octahedra that share corners with twelve equivalent MgN4 tetrahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent MgN4 tetrahedra. All Sr–N bond lengths are 2.76 Å. Mg2+ is bonded to four equivalent N3- atoms to form MgN4 tetrahedra that share corners with six equivalent SrN6 octahedra, corners with six equivalent MgN4 tetrahedra, edges with three equivalent SrN6 octahedra, and edges with three equivalent MgN4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are three shorter (2.18 Å) and one longer (2.25 Å) Mg–N bond lengths. N3- is bonded in a 7-coordinate geometry to three equivalent Sr2+ and four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr4(BN2)3 by Materials Project

NaSr4(BN2)3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent N3- atoms to form NaN6 octahedra that share faces with eight equivalent SrN6 octahedra. All Na–N bond lengths are 2.45 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 NaN6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Sr–N bond lengths are 2.74 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 Na1+, four equivalent Sr2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCeN2 by Materials Project

SrCeN2 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 CeN6 octahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Sr–N bond lengths are 2.75 Å. Ce4+ is bonded to six equivalent N3- atoms to form CeN6 octahedra that share corners with six equivalent SrN6 octahedra, edges with six equivalent SrN6 octahedra, and edges with six equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 9°. All Ce–N bond lengths are 2.45 Å. N3- is bonded to three equivalent Sr2+ and three equivalent Ce4+ atoms to form a mixture of corner and edge-sharing NSr3Ce3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GaN2)2 by Materials Project

Sr3Ga2N4 crystallizes in the orthorhombic Pnna 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 distorted SrN6 octahedra that share corners with six equivalent GaN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent GaN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.71–2.93 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 2.51–2.79 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four N3- atoms to form distorted GaN4 tetrahedra that share corners with six equivalent SrN6 octahedra and edges with two equivalent GaN4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–78°. There are two shorter (2.01 Å) and two longer (2.07 Å) Ga–N bond lengths. In the second Ga3+ site, Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share edges with three equivalent SrN6 octahedra and edges with two equivalent GaN4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Ga–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Ga3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(AlN2)2 by Materials Project

Sr3(AlN2)2 crystallizes in the orthorhombic Pnna 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 distorted SrN6 octahedra that share corners with six equivalent AlN4 tetrahedra, edges with two equivalent SrN6 octahedra, and edges with three equivalent AlN4 tetrahedra. There are a spread of Sr–N bond distances ranging from 2.70–2.96 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 2.52–2.79 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with six equivalent SrN6 octahedra and edges with two equivalent AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–78°. There is two shorter (1.93 Å) and two longer (1.97 Å) Al–N bond length. In the second Al3+ site, Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share edges with three equivalent SrN6 octahedra and edges with two equivalent AlN4 tetrahedra. There is two shorter (1.90 Å) and two longer (1.94 Å) Al–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to four Sr2+ and two Al3+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗