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DOE OSTI2020

Materials Data on KCd3H8Cl7O4 by Materials Project

KCd3H6O3Cl7H2O crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two water molecules and one KCd3H6O3Cl7 sheet oriented in the (0, 0, 1) direction. In the KCd3H6O3Cl7 sheet, K1+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.61 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form a mixture of corner and edge-sharing CdCl5O octahedra. The corner-sharing octahedral tilt angles are 37°. The Cd–O bond length is 2.38 Å. There are a spread of Cd–Cl bond distances ranging from 2.61–2.72 Å. In the second Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are two shorter (2.60 Å) and four longer (2.71 Å) Cd–Cl bond lengths. There are three 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 1.00 Å. In the third 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one K1+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one K1+ and two Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbSO4 by Materials Project

PbSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.07 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InH8C4NO10 by Materials Project

In(CO2)4NH4(H2O)2 crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional and consists of three ammonium molecules, six water molecules, and one In(CO2)4 framework. In the In(CO2)4 framework, In1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.22 Å) and four longer (2.42 Å) In–O bond lengths. There are two inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. In the second C+3.50+ site, C+3.50+ is bonded in a bent 120 degrees geometry to two equivalent 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 single-bond geometry to one In1+ and one C+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In1+ and one C+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H22RhC3(N3O4)2 by Materials Project

RhN6H18(CO2)3(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of twelve formic acid molecules, eight water molecules, and four RhN6H18 clusters. In each RhN6H18 cluster, Rh4+ is bonded in an octahedral geometry to six N3- atoms. There are two shorter (2.10 Å) and four longer (2.11 Å) Rh–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Rh4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Rh4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaH4C4NO8 by Materials Project

La(CO2)4NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one La(CO2)4 framework. In the La(CO2)4 framework, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.73 Å. There are four 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. There is one shorter (1.26 Å) and one longer (1.27 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 (1.26 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. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one La3+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H5(CO2)4 by Materials Project

Na3H5(CO2)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two 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 octahedra tilt angles range from 72–78°. There are a spread of Na–O bond distances ranging from 2.40–2.55 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 octahedra tilt angles range from 72–78°. There are a spread of Na–O bond distances ranging from 2.39–2.53 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 (1.25 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 1.12 Å. There is one shorter (1.26 Å) and one longer (1.27 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one C2+ atom to form distorted corner-sharing ONa3C tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one C2+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS2 by Materials Project

FeS2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Fe–S bond lengths are 2.25 Å. S+1.50- is bonded in a 3-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdMg3 by Materials Project

Mg3Nd is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Nd atoms. All Mg–Mg bond lengths are 3.21 Å. All Mg–Nd bond lengths are 3.21 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight equivalent Mg and six equivalent Nd atoms. All Mg–Nd bond lengths are 3.71 Å. Nd is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTiF4 by Materials Project

CsTiF4 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Cs–F bond lengths are 3.20 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of Cs–F bond distances ranging from 3.06–3.36 Å. Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There is two shorter (1.93 Å) and four longer (2.03 Å) Ti–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to one Cs1+ and two equivalent Ti3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Ti3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH3C2NO4 by Materials Project

CuC2NH3O4 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CuC2NH3O4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to one N3- and five O2- atoms to form distorted corner-sharing CuNO5 octahedra. The corner-sharing octahedral tilt angles are 57°. The Cu–N bond length is 1.99 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.58 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. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NdH6(C2O5)3 by Materials Project

K3NdH6(C2O5)3 crystallizes in the triclinic P-1 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 2.79–3.06 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form distorted edge-sharing KO8 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–3.15 Å. In the third 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 2.74–3.24 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. There are six 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. There is one shorter (1.26 Å) and one longer (1.28 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 (1.26 Å) and one longer (1.29 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. In the fifth 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 sixth 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 six 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 0.98 Å. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Nd3+, and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one K1+, one Nd3+, and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Nd3+, and one C3+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one C3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Nd3+, and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH7C4O11 by Materials Project

YC4H7O11 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 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. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+, one C3+, and one H1+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Y3+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one C3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12RhC8NO6 by Materials Project

Rh(C2O3)2N(CH3)4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four Rh(C2O3)2 clusters. In each Rh(C2O3)2 cluster, Rh3+ is bonded in a rectangular see-saw-like geometry to two C and two O2- atoms. Both Rh–C bond lengths are 1.85 Å. Both Rh–O bond lengths are 2.08 Å. There are four inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a distorted 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 third C site, C is bonded in a linear geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a distorted linear geometry to one Rh3+ and one O2- atom. The C–O bond length is 1.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh3+ and one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rh3+ and one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PtC2(OF)4 by Materials Project

Cs2PtC2(OF)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cs–O bond distances ranging from 3.25–3.36 Å. There are a spread of Cs–F bond distances ranging from 3.13–3.28 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.41 Å. There are a spread of Cs–F bond distances ranging from 3.11–3.29 Å. In the third Cs1+ site, Cs1+ is bonded to four O2- and eight F1- atoms to form distorted CsO4F8 cuboctahedra that share corners with two equivalent CsO4F8 cuboctahedra, a cornercorner with one PtO2F4 octahedra, faces with two equivalent CsO4F8 cuboctahedra, and faces with three PtO2F4 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Cs–O bond distances ranging from 3.19–3.32 Å. There are a spread of Cs–F bond distances ranging from 3.16–3.33 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to four O2- and seven F1- atoms. There are a spread of Cs–O bond distances ranging from 3.22–3.44 Å. There are a spread of Cs–F bond distances ranging from 3.12–3.32 Å. There are two inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. Both Pt–O bond lengths are 2.01 Å. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. In the second Pt2+ site, Pt2+ is bonded to two O2- and four F1- atoms to form PtO2F4 octahedra that share a cornercorner with one CsO4F8 cuboctahedra and faces with three CsO4F8 cuboctahedra. There are one shorter (2.01 Å) and one longer (2.02 Å) Pt–O bond lengths. There are a spread of Pt–F bond distances ranging from 1.97–2.01 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ 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 C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the third C4+ site, C4+ 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 fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one Pt2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to three Cs1+ and one Pt2+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Pt2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8C2S2(NO2)2 by Materials Project

MgC2H8S2(NO2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MgC2H8S2(NO2)2 clusters. Mg2+ is bonded in an octahedral geometry to two equivalent N3- and four O2- atoms. Both Mg–N bond lengths are 2.11 Å. There are two shorter (2.09 Å) and two longer (2.19 Å) Mg–O bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a linear geometry to one Mg2+ and one C4+ atom. 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 1.00 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10(CO4)2 by Materials Project

CuH6(CO3)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight water molecules and two CuH6(CO3)2 sheets oriented in the (0, 0, 1) direction. In each CuH6(CO3)2 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.48 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 (1.27 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 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 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 O2- atom. The H–O bond length is 1.00 Å. 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 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 C2+ atom. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C3N3O2 by Materials Project

C2N3H8CHO2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four formic acid molecules and four methylguanidinium molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH4C2NO4F by Materials Project

NH4SnC2O4F crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four ammonium molecules and two SnC2O4F ribbons oriented in the (1, 0, 0) direction. In each SnC2O4F ribbon, Sn2+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are two shorter (2.29 Å) and two longer (2.67 Å) Sn–O bond lengths. The Sn–F bond length is 2.11 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 (1.24 Å) and one longer (1.30 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 (1.25 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one C3+ atom. F1- is bonded in a single-bond geometry to one Sn2+ atom.

36 MATERIALS SCIENCE↗