cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713823
title: Materials Data on Nb3Co8Si by Materials Project

description: Nb3Co8Si crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to one Nb, twelve Co, and three equivalent Si atoms. The Nb–Nb bond length is 2.85 Å. There are three shorter (2.70 Å) and nine longer (2.78 Å) Nb–Co bond lengths. All Nb–Si bond lengths are 2.84 Å. In the second Nb site, Nb is bonded in a 12-coordinate geometry to four Nb and twelve Co atoms. All Nb–Nb bond lengths are 3.00 Å. There are a spread of Nb–Co bond distances ranging from 2.76–2.79 Å. In the third Nb site, Nb is bonded in a 10-coordinate geometry to three equivalent Nb, twelve Co, and one Si atom. There are a spread of Nb–Co bond distances ranging from 2.67–2.94 Å. The Nb–Si bond length is 2.83 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to three equivalent Nb, six Co, and three equivalent Si atoms to form CoNb3Co6Si3 cuboctahedra that share corners with twelve CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb3Co6Si3 cuboctahedra, and faces with twenty CoNb6Co6 cuboctahedra. There are three shorter (2.34 Å) and three longer (2.36 Å) Co–Co bond lengths. All Co–Si bond lengths are 2.76 Å. In the second Co site, Co is bonded to six Nb and six Co atoms to form CoNb6Co6 cuboctahedra that share corners with twelve CoNb4Co6Si2 cuboctahedra, edges with six equivalent CoNb6Co6 cuboctahedra, and faces with twenty CoNb3Co6Si3 cuboctahedra. There are three shorter (2.35 Å) and three longer (2.39 Å) Co–Co bond lengths. In the third Co site, Co is bonded to four Nb, six Co, and two equivalent Si atoms to form distorted CoNb4Co6Si2 cuboctahedra that share corners with eighteen CoNb3Co6Si3 cuboctahedra, edges with six CoNb5Co6Si cuboctahedra, and faces with eighteen CoNb3Co6Si3 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.41 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.87 Å. In the fourth Co site, Co is bonded to five Nb, six Co, and one Si atom to form CoNb5Co6Si cuboctahedra that share corners with eighteen CoNb3Co6Si3 cuboctahedra, edges with six CoNb5Co6Si cuboctahedra, and faces with eighteen CoNb3Co6Si3 cuboctahedra. There are two shorter (2.33 Å) and two longer (2.42 Å) Co–Co bond lengths. The Co–Si bond length is 2.55 Å. Si is bonded in a 7-coordinate geometry to four Nb and twelve Co atoms.
DOI: 10.17188/1713824
title: Materials Data on Tc3W by Materials Project

description: WTc3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W5+ is bonded to twelve equivalent Tc+1.67- atoms to form WTc12 cuboctahedra that share corners with six equivalent WTc12 cuboctahedra, corners with twelve equivalent TcTc8W4 cuboctahedra, edges with eighteen equivalent TcTc8W4 cuboctahedra, faces with eight equivalent WTc12 cuboctahedra, and faces with twelve equivalent TcTc8W4 cuboctahedra. There are six shorter (2.75 Å) and six longer (2.78 Å) W–Tc bond lengths. Tc+1.67- is bonded to four equivalent W5+ and eight equivalent Tc+1.67- atoms to form distorted TcTc8W4 cuboctahedra that share corners with four equivalent WTc12 cuboctahedra, corners with fourteen equivalent TcTc8W4 cuboctahedra, edges with six equivalent WTc12 cuboctahedra, edges with twelve equivalent TcTc8W4 cuboctahedra, faces with four equivalent WTc12 cuboctahedra, and faces with sixteen equivalent TcTc8W4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.76–2.79 Å.
DOI: 10.17188/1713825
title: Materials Data on NaPH6 by Materials Project

description: NaPH6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent H+0.33+ atoms to form NaH6 octahedra that share corners with six equivalent PH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–H bond lengths are 2.23 Å. P3- is bonded to six equivalent H+0.33+ atoms to form PH6 octahedra that share corners with six equivalent NaH6 octahedra. The corner-sharing octahedral tilt angles are 0°. All P–H bond lengths are 1.49 Å. H+0.33+ is bonded in a linear geometry to one Na1+ and one P3- atom.
DOI: 10.17188/1713826
title: Materials Data on Mn3OF5 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1713827
title: Materials Data on Zn2TeMoO7 by Materials Project

description: Zn2TeMoO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–59°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with three equivalent ZnO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Zn–O bond distances ranging from 1.96–2.01 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three equivalent MoO4 tetrahedra and corners with three equivalent ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.21 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+, one Zn2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom.
DOI: 10.17188/1713828
title: Materials Data on Sm(BRu)4 by Materials Project

description: SmRu4B4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sm3+ is bonded to twelve equivalent B3- atoms to form distorted SmB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent SmB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Sm–B bond distances ranging from 2.99–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent SmB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one SmB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent SmB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.16–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Sm3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1713829
title: Materials Data on FeH12(NO5)3 by Materials Project

description: FeH12(NO5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.04 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 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 (1.69 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one N5+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1713830
title: Materials Data on MgSi4NiO10 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1713831
title: Materials Data on BaNaSc(BO3)2 by Materials Project

description: ScBaNa(BO3)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. There are three shorter (2.48 Å) and three longer (2.86 Å) Na–O bond lengths. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.81 Å) and three longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.13 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sc–O bond lengths are 2.11 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Sc3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ba2+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1713832
title: Materials Data on Sc2OsRh by Materials Project

description: Sc2OsRh is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent Rh atoms. All Sc–Os bond lengths are 2.79 Å. All Sc–Rh bond lengths are 2.79 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms.
DOI: 10.17188/1713833
title: Materials Data on MgSb by Materials Project

description: MgSb is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six equivalent Sb2- atoms. All Mg–Sb bond lengths are 3.04 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Mg2+ atoms.
DOI: 10.17188/1713834
title: Materials Data on Ba2NF by Materials Project

description: Ba2NF is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent N3- and four equivalent F1- atoms. All Ba–N bond lengths are 2.99 Å. All Ba–F bond lengths are 2.99 Å. N3- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. F1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.
DOI: 10.17188/1713835
title: Materials Data on Sr3La by Materials Project

description: LaSr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent La atoms. All Sr–Sr bond lengths are 3.97 Å. All Sr–La bond lengths are 3.97 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight equivalent Sr and six equivalent La atoms. All Sr–La bond lengths are 4.59 Å. La is bonded in a distorted body-centered cubic geometry to fourteen Sr atoms.
DOI: 10.17188/1713836
title: Materials Data on H14C5SN3ClO2 by Materials Project

description: (C5H14N3)2(SO2)2Cl2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, eight schembl668226 molecules, and eight sulfur dioxide molecules.
DOI: 10.17188/1713838
title: Materials Data on ThAgPO by Materials Project

description: ThAgPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Th–P bond lengths are 3.09 Å. All Th–O bond lengths are 2.41 Å. Ag1+ is bonded in a 4-coordinate geometry to four equivalent Ag1+ and four equivalent P3- atoms. All Ag–Ag bond lengths are 2.82 Å. All Ag–P bond lengths are 2.68 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Ag1+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.
DOI: 10.17188/1713839
title: Materials Data on SmPaO4 by Materials Project

description: PaSmO4 is Fluorite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pa5+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pa–O bond lengths are 2.31 Å. Sm3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sm–O bond lengths are 2.41 Å. O2- is bonded to two equivalent Pa5+ and two equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm2Pa2 tetrahedra.
DOI: 10.17188/1713841
title: Materials Data on Li7Ga6 by Materials Project

description: (Li)2Li5Ga4(Ga)2 crystallizes in the orthorhombic Cmmm space group. The structure is zero-dimensional and consists of four gallium molecules, four lithium molecules, and two Li5Ga4 clusters. In each Li5Ga4 cluster, there are two inequivalent Li sites. In the first Li site, Li is bonded in a single-bond geometry to one Ga atom. The Li–Ga bond length is 2.62 Å. In the second Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ga atoms. All Li–Ga bond lengths are 2.83 Å. Ga is bonded in a 3-coordinate geometry to two Li and one Ga atom. The Ga–Ga bond length is 2.43 Å.
DOI: 10.17188/1713842
title: Materials Data on LiFePO4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1713843
title: Materials Data on Ti13(Fe5O14)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1713844
title: Materials Data on Ti(CrSi3)2 by Materials Project

description: Ti(CrSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. Ti4+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Ti–Si bond distances ranging from 2.53–2.66 Å. Cr2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Cr–Si bond distances ranging from 2.46–2.66 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to three equivalent Ti4+, two equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to one Ti4+, four equivalent Cr2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.71 Å.
DOI: 10.17188/1713845
title: Materials Data on Lu(CoGe)6 by Materials Project

description: Lu(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Co and eight Ge atoms to form distorted LuCo12Ge8 hexagonal bipyramids that share faces with twenty-four equivalent CoLu2Co4Ge6 cuboctahedra and faces with six equivalent LuCo12Ge8 hexagonal bipyramids. All Lu–Co bond lengths are 3.20 Å. There are two shorter (2.70 Å) and six longer (2.92 Å) Lu–Ge bond lengths. Co is bonded to two equivalent Lu, four equivalent Co, and six Ge atoms to form distorted CoLu2Co4Ge6 cuboctahedra that share corners with fourteen equivalent CoLu2Co4Ge6 cuboctahedra, edges with seven equivalent CoLu2Co4Ge6 cuboctahedra, faces with nine equivalent CoLu2Co4Ge6 cuboctahedra, and faces with four equivalent LuCo12Ge8 hexagonal bipyramids. All Co–Co bond lengths are 2.53 Å. There are a spread of Co–Ge bond distances ranging from 2.44–2.63 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Lu, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.45 Å.
DOI: 10.17188/1713846
title: Materials Data on Li3V4O8 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1713847
title: Materials Data on Ba(TmSe2)2 by Materials Project

description: Ba(TmSe2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.49 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–Se bond distances ranging from 2.82–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–Se bond distances ranging from 2.81–2.88 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Tm3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Ba2+ and three equivalent Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 square pyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Tm3+ atoms to form a mixture of distorted corner and edge-sharing SeBa2Tm3 trigonal bipyramids.
DOI: 10.17188/1713848
title: Materials Data on Tb2Ge6Pd by Materials Project

description: Tb2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Tb–Ge bond distances ranging from 3.00–3.13 Å. In the second Tb site, Tb is bonded in a 8-coordinate geometry to four equivalent Pd and ten Ge atoms. All Tb–Pd bond lengths are 3.17 Å. There are a spread of Tb–Ge bond distances ranging from 3.11–3.44 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are one shorter (2.44 Å) and four longer (2.51 Å) Pd–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Tb, two equivalent Pd, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 3-coordinate geometry to two equivalent Tb, two equivalent Pd, and five Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Tb and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Tb, one Pd, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Tb and two equivalent Ge atoms.
DOI: 10.17188/1713849
title: Materials Data on MnH4(C2O3)2 by Materials Project

description: MnH4(C2O3)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve MnH4(C2O3)2 clusters. In four of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.17 Å) and four longer (2.22 Å) Mn–O bond lengths. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. 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 O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In eight of the MnH4(C2O3)2 clusters, Mn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.17–2.24 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. 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 O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.