cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1280131
title: Materials Data on K2Mn2(SO4)3 by Materials Project

description: K2Mn2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.33 Å. In the second 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 2.67–3.18 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (1.95 Å) and one longer (2.12 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.64–1.80 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.53 Å. In the second S+2.67+ site, S+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both S–O bond lengths are 1.46 Å. In the third S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mn7+ and one S+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two Mn7+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S+2.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mn7+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Mn7+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom.
DOI: 10.17188/1280132
title: Materials Data on Na2MgSiO4 by Materials Project

description: Na2MgSiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO4 tetrahedra, corners with three equivalent MgO4 tetrahedra, corners with three equivalent SiO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one MgO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.78 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four equivalent MgO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.35 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.95–1.98 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with four equivalent MgO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Mg2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one Si4+ atom.
DOI: 10.17188/1280134
title: Materials Data on Ba2(InP)5 by Materials Project

description: Ba2(InP)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven P3- atoms to form distorted BaP7 pentagonal bipyramids that share a cornercorner with one InP4 tetrahedra, edges with two equivalent BaP7 pentagonal bipyramids, edges with two equivalent InP4 tetrahedra, and faces with two equivalent BaP7 pentagonal bipyramids. There are a spread of Ba–P bond distances ranging from 3.27–3.33 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven P3- atoms. There are a spread of Ba–P bond distances ranging from 3.30–3.56 Å. There are five inequivalent In+2.20+ sites. In the first In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.64 Å) and one longer (2.66 Å) In–P bond lengths. In the second In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) In–P bond lengths. In the third In+2.20+ site, In+2.20+ is bonded to four P3- atoms to form InP4 tetrahedra that share a cornercorner with one BaP7 pentagonal bipyramid, corners with two equivalent InP4 tetrahedra, and edges with two equivalent BaP7 pentagonal bipyramids. There are a spread of In–P bond distances ranging from 2.63–2.66 Å. In the fourth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.66 Å) and one longer (2.74 Å) In–P bond lengths. In the fifth In+2.20+ site, In+2.20+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.62 Å) and one longer (2.69 Å) In–P bond lengths. There are five inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–68°. In the second P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 15–61°. In the third P3- site, P3- is bonded to two equivalent Ba2+ and four In+2.20+ atoms to form a mixture of edge and corner-sharing PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–68°. In the fourth P3- site, P3- is bonded to three Ba2+ and three In+2.20+ atoms to form a mixture of distorted edge, corner, and face-sharing PBa3In3 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. In the fifth P3- site, P3- is bonded to three equivalent Ba2+ and three In+2.20+ atoms to form PBa3In3 octahedra that share corners with six PBa3In3 octahedra and edges with nine PBa2In4 octahedra. The corner-sharing octahedra tilt angles range from 25–55°.
DOI: 10.17188/1280135
title: Materials Data on V2H by Materials Project

description: V2H is Calaverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V2H sheet oriented in the (0, 0, 1) direction. V is bonded in a 3-coordinate geometry to three equivalent H atoms. There is one shorter (1.79 Å) and two longer (2.08 Å) V–H bond length. H is bonded to six equivalent V atoms to form edge-sharing HV6 octahedra.
DOI: 10.17188/1280136
title: Materials Data on BaP2(HO)4 by Materials Project

description: Ba(H2PO2)2 crystallizes in the orthorhombic Ccce space group. The structure is two-dimensional and consists of two Ba(H2PO2)2 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Ba–O bond lengths. P1+ is bonded in a distorted tetrahedral geometry to two equivalent H1+ and two equivalent O2- atoms. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. H1+ is bonded in a single-bond geometry to one P1+ atom. O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one P1+ atom.
DOI: 10.17188/1280137
title: Materials Data on KP(HO)2 by Materials Project

description: KH2PO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.78–2.96 Å. P5+ is bonded in a distorted tetrahedral geometry to two equivalent H1- and two equivalent O2- atoms. Both P–H bond lengths are 1.43 Å. Both P–O bond lengths are 1.52 Å. H1- is bonded in a single-bond geometry to one P5+ atom. O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.
DOI: 10.17188/1280138
title: Materials Data on BaH2O3 by Materials Project

description: BaH2O3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.00 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba atoms. In the second O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one H atom.
DOI: 10.17188/1280139
title: Materials Data on LiP(HO)2 by Materials Project

description: LiP(HO)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one LiP(HO)2 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent PH2O2 tetrahedra and edges with two equivalent LiO4 tetrahedra. All Li–O bond lengths are 1.98 Å. P5+ is bonded to two equivalent H1- and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent LiO4 tetrahedra. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.52 Å. H1- is bonded in a single-bond geometry to one P5+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1280140
title: Materials Data on Yb2Ge4Ru3 by Materials Project

description: Yb2Ru3Ge4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six Ru and seven Ge atoms. There are a spread of Yb–Ru bond distances ranging from 3.06–3.37 Å. There are a spread of Yb–Ge bond distances ranging from 2.89–3.28 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to two Ru and eight Ge atoms. There are one shorter (3.06 Å) and one longer (3.20 Å) Yb–Ru bond lengths. There are a spread of Yb–Ge bond distances ranging from 2.91–3.06 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to four Yb and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.49–2.55 Å. In the second Ru site, Ru is bonded in a 4-coordinate geometry to three Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.84 Å. In the third Ru site, Ru is bonded in a 6-coordinate geometry to one Yb and six Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.77 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, five Ru, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four Yb, four Ru, and two Ge atoms. There are one shorter (2.71 Å) and one longer (2.89 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to three Yb, four Ru, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to four Yb and four Ru atoms.
DOI: 10.17188/1280141
title: Materials Data on BaH2O3 by Materials Project

description: BaH2O3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ba and two equivalent H atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent H atoms. In the third O site, O is bonded in a square co-planar geometry to four equivalent Ba atoms.
DOI: 10.17188/1280142
title: Materials Data on SrH2O3 by Materials Project

description: SrH2O3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.68 Å. H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Sr and two equivalent H atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr and two equivalent H atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four equivalent Sr atoms.
DOI: 10.17188/1280143
title: Materials Data on K2GdF5 by Materials Project

description: K2GdF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.91 Å. Gd3+ is bonded to seven F1- atoms to form distorted edge-sharing GdF7 pentagonal bipyramids. There are a spread of Gd–F bond distances ranging from 2.25–2.34 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Gd3+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Gd3+ atom.
DOI: 10.17188/1280144
title: Materials Data on V2H by Materials Project

description: V2H is Calaverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. V is bonded in a 3-coordinate geometry to three equivalent H atoms. There is one shorter (1.80 Å) and two longer (2.08 Å) V–H bond length. H is bonded to six equivalent V atoms to form edge-sharing HV6 octahedra.
DOI: 10.17188/1280145
title: Materials Data on Mg2CoH5 by Materials Project

description: Mg2CoH5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Mg–H bond lengths are 2.16 Å. In the second Mg2+ site, Mg2+ is bonded to twelve H1- atoms to form distorted MgH12 cuboctahedra that share corners with four equivalent MgH12 cuboctahedra, faces with four equivalent MgH12 cuboctahedra, and faces with four equivalent CoH5 square pyramids. There are four shorter (2.23 Å) and eight longer (2.39 Å) Mg–H bond lengths. Co1+ is bonded to five H1- atoms to form CoH5 square pyramids that share faces with four equivalent MgH12 cuboctahedra. There is four shorter (1.53 Å) and one longer (1.57 Å) Co–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four equivalent Mg2+ and one Co1+ atom to form a mixture of edge and corner-sharing HMg4Co square pyramids. In the second H1- site, H1- is bonded in a 5-coordinate geometry to four Mg2+ and one Co1+ atom.
DOI: 10.17188/1280146
title: Materials Data on BaH2Cl2O by Materials Project

description: BaH2OCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both Ba–O bond lengths are 2.87 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.50 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 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms.
DOI: 10.17188/1280147
title: Materials Data on SrH2Cl2O by Materials Project

description: SrHOClHCl crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four hydrochloric acid molecules and two SrHOCl ribbons oriented in the (1, 0, 0) direction. In each SrHOCl ribbon, Sr2+ is bonded in a 4-coordinate geometry to three equivalent O2- and one Cl1- atom. There are two shorter (2.50 Å) and one longer (2.52 Å) Sr–O bond lengths. The Sr–Cl bond length is 2.85 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Sr2+ atom.
DOI: 10.17188/1280148
title: Materials Data on CsHO by Materials Project

description: CsOH crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to three equivalent H1+ and five equivalent O2- atoms. There are a spread of Cs–H bond distances ranging from 2.75–3.11 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.24 Å. H1+ is bonded in a single-bond geometry to three equivalent Cs1+ and one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a single-bond geometry to five equivalent Cs1+ and one H1+ atom.
DOI: 10.17188/1280149
title: Materials Data on CsGeI3 by Materials Project

description: CsGeI3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form distorted CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, and faces with eight equivalent GeI6 octahedra. There are a spread of Cs–I bond distances ranging from 4.16–4.61 Å. Ge2+ is bonded to six I1- atoms to form distorted GeI6 octahedra that share corners with six equivalent GeI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Ge–I bond distances ranging from 2.77–3.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and two equivalent Ge2+ atoms.
DOI: 10.17188/1280150
title: Materials Data on H4S(NO)2 by Materials Project

description: H4S(NO)2 is gamma plutonium structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two sulfamide molecules. there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.65 Å. In the second N1+ site, N1+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.65 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. S2- is bonded in a tetrahedral geometry to two N1+ and two O2- atoms. Both S–O bond lengths are 1.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1280151
title: Materials Data on CaHClO by Materials Project

description: CaClOH crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of two CaClOH sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 3-coordinate geometry to three equivalent O2- and three equivalent Cl1- atoms. All Ca–O bond lengths are 2.35 Å. All Ca–Cl bond lengths are 2.89 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one H1+ atom. Cl1- is bonded in a 4-coordinate geometry to three equivalent Ca2+ atoms.
DOI: 10.17188/1280152
title: Materials Data on LaH3(CO2)3 by Materials Project

description: 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.