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DOE OSTI2020

Materials Data on TbH3(CO2)3 by Materials Project

TbH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.40–2.52 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmH3(CO2)3 by Materials Project

TmH3(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Tm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tm–O bond distances ranging from 2.35–2.49 Å. C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C2+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tm3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tm3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is zero-dimensional and consists of two carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.17 Å. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsH(CO2)2 by Materials Project

CsH(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to two equivalent H1+ and nine O2- atoms. There are one shorter (3.23 Å) and one longer (3.27 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.08–3.74 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. H1+ is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two O2- atoms. There is one shorter (1.13 Å) and one longer (1.32 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH4(CO2)3 by Materials Project

BaH4(CO2)3 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.03 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one C2+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BiH5(CO2)5 by Materials Project

K2BiH5(CO2)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.12 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.51–2.74 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one C2+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one C2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH3(CO2)2 by Materials Project

NaH3(CO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 76°. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.32 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.12 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.53 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.39 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the ninth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the tenth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one C2+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one C2+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one C2+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one C2+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one C2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5YH8(CO2)8 by Materials Project

K5YH8(CO2)8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.99 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.80 Å. There are a spread of K–O bond distances ranging from 2.77–3.28 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.31 Å. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.44 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Y3+, and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Y3+, and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Y3+, and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(SnTe)3 by Materials Project

Co2(SnTe)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to three Sn and three Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are two shorter (2.54 Å) and one longer (2.56 Å) Co–Sn bond lengths. There are a spread of Co–Te bond distances ranging from 2.55–2.57 Å. In the second Co site, Co is bonded to three equivalent Sn and three equivalent Te atoms to form corner-sharing CoSn3Te3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. All Co–Sn bond lengths are 2.56 Å. All Co–Te bond lengths are 2.54 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two Co and two equivalent Te atoms. There are one shorter (2.96 Å) and one longer (3.14 Å) Sn–Te bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Te atoms. There are one shorter (2.97 Å) and one longer (3.13 Å) Sn–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Sn atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to two Co and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg(CO2)2 by Materials Project

LiAg(CO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.29–2.82 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Ag1+ and one C3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg(CO2)2 by Materials Project

LiAg(CO2)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.30–2.80 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ag1+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAg(CO2)2 by Materials Project

LiAg(CO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.82 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAg(CO2)2 by Materials Project

NaAg(CO2)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 65–82°. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. Ag1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.79 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one C3+ atom to form distorted corner-sharing ONa3C tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ag1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ag1+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAg(CO2)2 by Materials Project

NaAg(CO2)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.94 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ag1+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ag1+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ag1+, and one C3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Na1+, one Ag1+, and one C3+ atom to form distorted corner-sharing ONa2AgC tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2(GeS)3 by Materials Project

Co2(GeS)3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ge and four S atoms to form CoGe2S4 octahedra that share corners with six CoGe2S4 octahedra and corners with four equivalent GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Co–Ge bond lengths are 2.44 Å. There are two shorter (2.22 Å) and two longer (2.28 Å) Co–S bond lengths. In the second Co site, Co is bonded to four Ge and two equivalent S atoms to form CoGe4S2 octahedra that share corners with six CoGe2S4 octahedra and corners with four equivalent SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.32 Å) and two longer (2.38 Å) Co–Ge bond lengths. Both Co–S bond lengths are 2.17 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Co and two equivalent S atoms to form GeCo2S2 tetrahedra that share corners with four equivalent CoGe2S4 octahedra, corners with two equivalent GeCo2S2 tetrahedra, and an edgeedge with one GeCo2S2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are one shorter (2.42 Å) and one longer (2.57 Å) Ge–S bond lengths. In the second Ge site, Ge is bonded in a 4-coordinate geometry to two Co and two equivalent Ge atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Ge–Ge bond lengths. There are two inequivalent S sites. In the first S site, S is bonded in a distorted bent 120 degrees geometry to two Co atoms. In the second S site, S is bonded to two equivalent Co and two equivalent Ge atoms to form SCo2Ge2 tetrahedra that share corners with four equivalent CoGe4S2 octahedra, corners with two equivalent SCo2Ge2 tetrahedra, and an edgeedge with one SCo2Ge2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH(CO2)2 by Materials Project

RbH(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.51 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(CO2)3 by Materials Project

Y(CO2)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.38 Å) and six longer (2.51 Å) Y–O bond lengths. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Y3+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi(CO2)3 by Materials Project

Bi(CO2)3 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.25 Å) C–O bond length. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.42–2.92 Å. In the second Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one C3+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗