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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr3(GeN)2 by Materials Project

Sr3(GeN)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to three equivalent Ge and two equivalent N atoms. There are two shorter (3.39 Å) and one longer (3.69 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.64 Å. In the second Sr site, Sr is bonded in a 5-coordinate geometry to one Ge and five N atoms. The Sr–Ge bond length is 3.56 Å. There are a spread of Sr–N bond distances ranging from 2.56–2.79 Å. In the third Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.36 Å) and one longer (3.67 Å) Sr–Ge bond lengths. There are one shorter (2.52 Å) and two longer (2.66 Å) Sr–N bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the second Ge site, Ge is bonded in a distorted water-like geometry to two N atoms. Both Ge–N bond lengths are 1.90 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 46–55°. In the second N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 46–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GeN2 by Materials Project

Sr2GeN2 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.57–2.77 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of corner and edge-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.57–2.83 Å. Ge2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of corner and edge-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 9–61°. In the second N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of distorted corner and edge-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 11–61°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ge5N2 by Materials Project

Sr6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 2-coordinate geometry to four Ge and two equivalent N atoms. There are a spread of Sr–Ge bond distances ranging from 3.37–3.60 Å. Both Sr–N bond lengths are 2.75 Å. In the second Sr site, Sr is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Sr–Ge bond distances ranging from 3.27–3.47 Å. The Sr–N bond length is 2.45 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to seven Ge atoms. There are a spread of Sr–Ge bond distances ranging from 3.10–3.53 Å. In the fourth Sr site, Sr is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Sr–Ge bond lengths are 3.65 Å. All Sr–N bond lengths are 2.81 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted water-like geometry to one Sr and two equivalent N atoms. Both Ge–N bond lengths are 1.90 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.58 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ge atoms. N is bonded to five Sr and one Ge atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedral tilt angles are 52°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GeN2 by Materials Project

Sr2GeN2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.56–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.59–2.79 Å. Ge2+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Ge–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of edge and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 8–59°. In the second N3- site, N3- is bonded to five Sr2+ and one Ge2+ atom to form a mixture of edge and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 11–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7GeN6 by Materials Project

Sr7GeN6 crystallizes in the orthorhombic Pbcn 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 2.53–3.19 Å. In the second 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 2.54–3.11 Å. In the third Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are two shorter (2.64 Å) and two longer (2.76 Å) Sr–N bond lengths. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share a cornercorner with one GeN4 tetrahedra, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.50–2.95 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids and edges with two equivalent SrN5 trigonal bipyramids. There is two shorter (1.93 Å) and two longer (1.95 Å) Ge–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to six Sr2+ and one Ge4+ atom. In the second N3- site, N3- is bonded to five Sr2+ and one Ge4+ atom to form distorted NSr5Ge octahedra that share corners with two equivalent NSr5Ge octahedra, corners with four equivalent NSr6 pentagonal pyramids, an edgeedge with one NSr5Ge octahedra, and edges with two equivalent NSr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 67°. In the third N3- site, N3- is bonded to six Sr2+ atoms to form distorted NSr6 pentagonal pyramids that share corners with four equivalent NSr5Ge octahedra, edges with two equivalent NSr5Ge octahedra, and edges with three equivalent NSr6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(GeN3)2 by Materials Project

Sr5(GeN3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form distorted SrN5 trigonal bipyramids that share corners with two equivalent GeN4 tetrahedra, corners with two equivalent SrN5 trigonal bipyramids, edges with two equivalent GeN4 tetrahedra, and an edgeedge with one SrN5 trigonal bipyramid. There are a spread of Sr–N bond distances ranging from 2.47–2.68 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 2.63–3.21 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 2.50–3.14 Å. Ge4+ is bonded to four N3- atoms to form GeN4 tetrahedra that share corners with two equivalent SrN5 trigonal bipyramids, an edgeedge with one GeN4 tetrahedra, and edges with two equivalent SrN5 trigonal bipyramids. There are a spread of Ge–N bond distances ranging from 1.85–2.00 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded to five Sr2+ and one Ge4+ atom to form a mixture of distorted corner and edge-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 19–72°. In the third N3- site, N3- is bonded to five Sr2+ and one Ge4+ atom to form a mixture of distorted corner, edge, and face-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 19–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11(Ge2N3)2 by Materials Project

Sr11Ge4N6 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 1-coordinate geometry to two equivalent Ge and three equivalent N atoms. Both Sr–Ge bond lengths are 3.29 Å. There are one shorter (2.47 Å) and two longer (2.82 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a 2-coordinate geometry to two equivalent Ge and two equivalent N atoms. There are one shorter (3.35 Å) and one longer (3.79 Å) Sr–Ge bond lengths. Both Sr–N bond lengths are 2.62 Å. In the third Sr site, Sr is bonded in a 5-coordinate geometry to five N atoms. There are one shorter (2.45 Å) and four longer (2.93 Å) Sr–N bond lengths. In the fourth Sr site, Sr is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Sr–Ge bond lengths are 3.66 Å. Both Sr–N bond lengths are 2.71 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a water-like geometry to two equivalent N atoms. Both Ge–N bond lengths are 1.86 Å. In the second Ge site, Ge is bonded to twelve Sr atoms to form distorted GeSr12 cuboctahedra that share corners with four equivalent GeSr12 cuboctahedra, faces with four equivalent GeSr12 cuboctahedra, and faces with eight equivalent NSr6 octahedra. In the third Ge site, Ge is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. There are two inequivalent N sites. In the first N site, N is bonded to five Sr and one Ge atom to form a mixture of distorted edge, face, and corner-sharing NSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 32–74°. In the second N site, N is bonded to six Sr atoms to form NSr6 octahedra that share corners with nine NSr5Ge octahedra and faces with four equivalent GeSr12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGeN2 by Materials Project

SrGeN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.57–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to eight N3- atoms. There are a spread of Sr–N bond distances ranging from 2.61–3.26 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.88–1.90 Å. In the second Ge4+ site, Ge4+ is bonded to four N3- atoms to form corner-sharing GeN4 tetrahedra. There are a spread of Ge–N bond distances ranging from 1.89–1.92 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to four Sr2+ and two equivalent Ge4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Sr2+ and two equivalent Ge4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Sr2+ and two Ge4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗