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DOE OSTI2020

Materials Data on TlH(CO2)2 by Materials Project

TlH(CO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.75–3.57 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 (1.22 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to four equivalent Tl1+ and one C3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four 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↗
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Materials Data on Ce(CO2)3 by Materials Project

Ce(CO2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.49–2.56 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.27 Å) C–O bond length. In the second C+2.67+ site, C+2.67+ 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce4+ and one C+2.67+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on KMnH3(CO2)3 by Materials Project

KMnH3(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.88–2.99 Å. Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.19–2.24 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 equivalent 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. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Mn2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn2+, and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mn2+, and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four carbon dioxide molecules. C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ZrCd(CO2)8 by Materials Project

ZrCd(CO2)8 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.24 Å) Zr–O bond lengths. Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.58 Å) Cd–O bond lengths. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.27 Å) C–O bond length. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 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 in a distorted single-bond geometry to one Cd2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr4+ and one C+3.25+ atom.

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Materials Data on K3FeH3(CO2)6 by Materials Project

K3FeH3(CO2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two H1+ and five O2- atoms. There are one shorter (2.70 Å) and one longer (3.00 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.03 Å. Fe2+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. There are six inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ 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. In the second C+2.67+ site, C+2.67+ 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 third C+2.67+ site, C+2.67+ 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. In the fourth C+2.67+ site, C+2.67+ 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. In the fifth C+2.67+ site, C+2.67+ 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 sixth C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted L-shaped geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ atom. In the third H1+ site, H1+ is bonded in a 2-coordinate geometry to one K1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one C+2.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Fe2+, and one C+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+2.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+2.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+2.67+ atom.

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

TbH(CO2)3 crystallizes in the orthorhombic Pnma 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 2.39–2.51 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ 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 C+2.67+ site, C+2.67+ 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. H1+ is bonded in a single-bond geometry to one C+2.67+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Tb3+ and one C+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tb3+ and one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tb3+ and one C+2.67+ atom.

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Materials Data on Sc(CO2)3 by Materials Project

Sc(CO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.11 Å) and two longer (2.13 Å) Sc–O bond lengths. In the second Sc2+ site, Sc2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc2+ and one C+3.33+ atom.

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Materials Data on KCd(CO2)3 by Materials Project

KCd(CO2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.94 Å. Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.40 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 1.25 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 1.26 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Cd2+, and one C3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Cd2+, and one C3+ atom.

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

Sr(CO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.84 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.23 Å) C–O bond length. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+3.33+ atom.

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Materials Data on NaMnH3(CO2)3 by Materials Project

NaMnH3(CO2)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share edges with three equivalent MnO6 octahedra. There are three shorter (2.40 Å) and three longer (2.48 Å) Na–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with three equivalent NaO6 octahedra. There are three shorter (2.22 Å) and three longer (2.23 Å) Mn–O bond lengths. 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. 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 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn2+, and one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CO2 by Materials Project

CO2 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. C4+ is bonded to four equivalent O2- atoms to form corner-sharing CO4 tetrahedra. All C–O bond lengths are 1.40 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms.

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Materials Data on BaMg(CO2)2 by Materials Project

BaMg(CO2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.79 Å) and four longer (2.83 Å) Ba–O bond lengths. Mg2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mg–O bond lengths are 2.18 Å. C2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.32 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Mg2+, and one C2+ atom.

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Materials Data on Co2(PO3)5 by Materials Project

Co2(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.13 Å. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CoO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+2.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co+2.50+ and one P5+ atom.

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Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of four 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.

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Materials Data on CO2 by Materials Project

CO2 is Cyanogen Chloride-derived structured and crystallizes in the trigonal R-3c space group. The structure is zero-dimensional and consists of twenty-four carbon dioxide molecules. C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. O2- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SnMoH6(CO2)2 by Materials Project

MoSnH6(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four equivalent SnC2O4 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of Mo–O bond distances ranging from 1.77–1.81 Å. Sn4+ is bonded to two C4- and four O2- atoms to form SnC2O4 octahedra that share corners with four equivalent MoO4 tetrahedra. There are one shorter (2.12 Å) and one longer (2.13 Å) Sn–C bond lengths. There are a spread of Sn–O bond distances ranging from 2.14–2.57 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. All C–H bond lengths are 1.09 Å. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sn4+ and three H1+ atoms. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Sn4+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Sn4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Mo6+ and one Sn4+ atom.

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