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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ag3Sn2(GeP2)3 by Materials Project

Ag3Sn2(GeP2)3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Ag1+ is bonded in a distorted L-shaped geometry to two equivalent P3- atoms. Both Ag–P bond lengths are 2.60 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent P3- atoms. All Sn–P bond lengths are 2.65 Å. Ge+3.67+ is bonded to four equivalent P3- atoms to form corner-sharing GeP4 tetrahedra. All Ge–P bond lengths are 2.36 Å. P3- is bonded to one Ag1+, one Sn2+, and two equivalent Ge+3.67+ atoms to form corner-sharing PAgSnGe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GeP2)2 by Materials Project

Ca3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–P bond distances ranging from 2.91–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–P bond distances ranging from 2.93–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six P3- atoms to form a mixture of corner and edge-sharing CaP6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Ca–P bond distances ranging from 2.93–3.06 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.31–2.41 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.36 Å) and two longer (2.38 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–91°. In the second P3- site, P3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the third P3- site, P3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form PCa4Ge2 octahedra that share corners with eight PCa5Ge octahedra and edges with eight PCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–91°. In the fourth P3- site, P3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of corner and edge-sharing PCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–86°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GeP2)2 by Materials Project

Sr3(GeP2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Sr–P bond distances ranging from 3.06–3.28 Å. In the second Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Sr–P bond distances ranging from 3.06–3.20 Å. In the third Sr2+ site, Sr2+ is bonded to six P3- atoms to form a mixture of edge and corner-sharing SrP6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Sr–P bond distances ranging from 3.07–3.30 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are a spread of Ge–P bond distances ranging from 2.33–2.43 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Ge–P bond lengths. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded to four Sr2+ and two equivalent Ge3+ atoms to form PSr4Ge2 octahedra that share corners with eight PSr5Ge octahedra and edges with eight PSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 3–95°. In the second P3- site, P3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of edge and corner-sharing PSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–95°. In the third P3- site, P3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of edge and corner-sharing PSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the fourth P3- site, P3- is bonded to four Sr2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing PSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–95°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeP2 by Materials Project

GeP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ge4+ is bonded to six equivalent P2- atoms to form GeP6 octahedra that share corners with twelve equivalent GeP6 octahedra and corners with six equivalent PGe3P tetrahedra. The corner-sharing octahedral tilt angles are 67°. All Ge–P bond lengths are 2.54 Å. P2- is bonded to three equivalent Ge4+ and one P2- atom to form PGe3P tetrahedra that share corners with three equivalent GeP6 octahedra and corners with fifteen equivalent PGe3P tetrahedra. The corner-sharing octahedral tilt angles are 75°. The P–P bond length is 2.14 Å.

36 MATERIALS SCIENCE↗