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Materials Data on MgH2(CO2)2 by Materials Project

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.08 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.05–2.16 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 (1.25 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 (1.25 Å) and one longer (1.29 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 1.10 Å. There is one shorter (1.25 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 1.10 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 (1.26 Å) and one longer (1.29 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six 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 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 single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cd(CO2)2 by Materials Project

CdC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cd–O bond distances ranging from 2.26–2.45 Å. 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LiB(CO2)4 by Materials Project

LiB(C2O4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form corner-sharing LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. There are three 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 (1.23 Å) and one longer (1.32 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 (1.22 Å) and one longer (1.34 Å) C–O bond length. In the third 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SrH2(CO2)2 by Materials Project

Sr(HCOO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 Å. There are two 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 1.11 Å. Both C–O bond lengths are 1.27 Å. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZnH2(CO2)2 by Materials Project

Zn(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 65–69°. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form edge-sharing ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.20 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Zn–O bond distances ranging from 2.10–2.19 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 1.10 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 (1.29 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 (1.25 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 1.10 Å. There is one shorter (1.26 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 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six 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 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 single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca(CO2)2 by Materials Project

CaC2O4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.49 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two equivalent 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 equivalent O2- atoms. Both C–O bond lengths are 1.27 Å. In the third 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 fourth 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CO2)2 by Materials Project

ZnC2O4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form corner-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Zn–O bond distances ranging from 2.00–2.41 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCuH4(CO2)4 by Materials Project

CuSr(HCOO)4 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two CuSr(HCOO)4 ribbons oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.78 Å. Cu2+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.95 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one H1+ and one O2- atom. The C–H bond length is 1.10 Å. The C–O bond length is 1.70 Å. In the second C2+ site, C2+ is bonded in a distorted 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. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Sr2+, one H1+, and one O2- atom. The O–O bond length is 1.52 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two C2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Cu2+, and one O2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaH2(CO2)2 by Materials Project

Ba(HCOO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. There are two 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 1.12 Å. There is one shorter (1.26 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 (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuH2(CO2)2 by Materials Project

Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of eight formic acid molecules and four CuCHO2 ribbons oriented in the (0, 1, 0) direction. In each CuCHO2 ribbon, Cu2+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.90 Å) Cu–O bond length. 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 (1.25 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 linear geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on LaH3(CO2)3 by Materials Project

La(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.55–2.64 Å. 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 (1.27 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 La3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeH3(CO2)3 by Materials Project

Ce(HCOO)3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.52–2.60 Å. 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. 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 Ce3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuH2(CO2)2 by Materials Project

Cu(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cu(HCOO)2 sheet oriented in the (1, 0, 0) direction. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.95 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. Both C–O bond lengths are 1.27 Å. 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 bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CdH2(CO2)2 by Materials Project

Cd(HCOO)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cd2+ is bonded to seven O2- atoms to form distorted edge-sharing CdO7 pentagonal bipyramids. There are a spread of Cd–O bond distances ranging from 2.32–2.65 Å. There are two 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 1.10 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. Both C–O bond lengths are 1.27 Å. There are two 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CuH2(CO2)2 by Materials Project

Cu(HCOO)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Cu(HCOO)2 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded in a 4-coordinate geometry to one C2+ and three O2- atoms. The Cu–C bond length is 1.92 Å. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one Cu2+ and two O2- atoms. There is one shorter (1.22 Å) and one longer (1.35 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 (1.30 Å) C–O bond length. There are two 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 O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on BaH2(CO2)2 by Materials Project

Ba(HCOO)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. There are two 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 (1.27 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 (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two 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. There are four 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 single-bond geometry to two equivalent Ba2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two 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.

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DOE OSTI2020

Materials Data on ZnH8(CO2)4 by Materials Project

ZnH8(CO3)2(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight formaldehyde molecules and four ZnH8(CO3)2 clusters. In each ZnH8(CO3)2 cluster, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.10 Å) and two longer (2.16 Å) Zn–O bond lengths. C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2CuH6(CO2)6 by Materials Project

Ca2Cu(HCOO)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one CuO6 octahedra and edges with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ca–O bond distances ranging from 2.30–2.65 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent CaO7 pentagonal bipyramids and edges with two equivalent CuO6 octahedra. There are four shorter (2.01 Å) and two longer (2.56 Å) Cu–O bond lengths. 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Cu2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one C2+ atom.

36 MATERIALS SCIENCE↗