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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GeAs2 by Materials Project

GeAs2 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two GeAs2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four As2- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.47–2.49 Å. In the second Ge4+ site, Ge4+ is bonded to four As2- atoms to form corner-sharing GeAs4 tetrahedra. There are a spread of Ge–As bond distances ranging from 2.48–2.54 Å. There are four inequivalent As2- sites. In the first As2- site, As2- is bonded in a distorted T-shaped geometry to three Ge4+ atoms. In the second As2- site, As2- is bonded in a 1-coordinate geometry to one Ge4+ and two equivalent As2- atoms. Both As–As bond lengths are 2.53 Å. In the third As2- site, As2- is bonded in a distorted trigonal non-coplanar geometry to one Ge4+ and two equivalent As2- atoms. In the fourth As2- site, As2- is bonded in a distorted trigonal non-coplanar geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(GeAs2)2 by Materials Project

Sr3(GeAs2)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 As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Sr–As bond distances ranging from 3.14–3.33 Å. In the second Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Sr–As bond distances ranging from 3.15–3.26 Å. In the third Sr2+ site, Sr2+ is bonded to six As3- atoms to form a mixture of corner and edge-sharing SrAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Sr–As bond distances ranging from 3.15–3.36 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.45–2.54 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are one shorter (2.50 Å) and two longer (2.52 Å) Ge–As bond lengths. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Sr2+ and two equivalent Ge3+ atoms to form AsSr4Ge2 octahedra that share corners with eight AsSr5Ge octahedra and edges with eight AsSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 3–93°. In the second As3- site, As3- is bonded to four Sr2+ and two Ge3+ atoms to form a mixture of corner and edge-sharing AsSr4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 6–94°. In the third As3- site, As3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of corner and edge-sharing AsSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the fourth As3- site, As3- is bonded to five Sr2+ and one Ge3+ atom to form a mixture of corner and edge-sharing AsSr5Ge octahedra. The corner-sharing octahedra tilt angles range from 3–93°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GeAs2)2 by Materials Project

Ca3(GeAs2)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 As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–As bond distances ranging from 3.01–3.19 Å. In the second Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Ca–As bond distances ranging from 3.02–3.12 Å. In the third Ca2+ site, Ca2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Ca–As bond distances ranging from 2.99–3.11 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.48–2.50 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.44–2.51 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to five Ca2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–89°. In the second As3- site, As3- is bonded to four Ca2+ and two equivalent Ge3+ atoms to form a mixture of edge and corner-sharing AsCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–89°. In the third As3- site, As3- is bonded to four Ca2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing AsCa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the fourth As3- site, As3- is bonded to five Ca2+ and one Ge3+ atom to form AsCa5Ge octahedra that share corners with seven AsCa4Ge2 octahedra and edges with ten AsCa5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(GeAs2)2 by Materials Project

Eu3(GeAs2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Eu–As bond distances ranging from 3.07–3.18 Å. In the second Eu2+ site, Eu2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Eu–As bond distances ranging from 3.08–3.21 Å. In the third Eu2+ site, Eu2+ is bonded to six As3- atoms to form a mixture of edge and corner-sharing EuAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Eu–As bond distances ranging from 3.05–3.17 Å. There are two inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.45–2.54 Å. In the second Ge3+ site, Ge3+ is bonded in a trigonal non-coplanar geometry to three As3- atoms. There are a spread of Ge–As bond distances ranging from 2.49–2.53 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded to four Eu2+ and two equivalent Ge3+ atoms to form a mixture of edge and corner-sharing AsEu4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the second As3- site, As3- is bonded to five Eu2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsEu5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–86°. In the third As3- site, As3- is bonded to four Eu2+ and two Ge3+ atoms to form a mixture of edge and corner-sharing AsEu4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 4–91°. In the fourth As3- site, As3- is bonded to five Eu2+ and one Ge3+ atom to form a mixture of edge and corner-sharing AsEu5Ge octahedra. The corner-sharing octahedra tilt angles range from 2–91°.

36 MATERIALS SCIENCE↗