cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1728963
title: Materials Data on Ba3(Ge4Rh)4 by Materials Project

description: Ba3Rh4Ge16 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to two equivalent Rh and sixteen Ge atoms. Both Ba–Rh bond lengths are 3.61 Å. There are four shorter (3.53 Å) and twelve longer (3.58 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight equivalent Rh and sixteen Ge atoms. All Ba–Rh bond lengths are 3.87 Å. There are eight shorter (3.64 Å) and eight longer (3.68 Å) Ba–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three Ba and six Ge atoms. There are two shorter (2.49 Å) and four longer (2.51 Å) Rh–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Ba, two equivalent Rh, and two Ge atoms. There are one shorter (2.74 Å) and one longer (2.76 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Ba and two equivalent Rh atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ba and five Ge atoms.
DOI: 10.17188/1728964
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1728965
title: Materials Data on Sc6Al16Os7 by Materials Project

description: Sc6Os7Al16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to four equivalent Os and eight Al atoms. All Sc–Os bond lengths are 3.14 Å. There are four shorter (2.92 Å) and four longer (2.96 Å) Sc–Al bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded to four equivalent Sc and eight Al atoms to form a mixture of distorted corner and face-sharing OsSc4Al8 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.72 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Os–Al bond lengths are 2.60 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Os atoms. In the second Al site, Al is bonded in a 4-coordinate geometry to three equivalent Sc and four Os atoms.
DOI: 10.17188/1728966
title: Materials Data on Ta6Fe7 by Materials Project

description: Ta6Fe7 is Frank-Kasper $\mu$ Phase structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to nine Ta and six equivalent Fe atoms. There are a spread of Ta–Ta bond distances ranging from 2.81–3.11 Å. There are three shorter (2.77 Å) and three longer (2.80 Å) Ta–Fe bond lengths. In the second Ta site, Ta is bonded in a 6-coordinate geometry to four Ta and twelve Fe atoms. There are one shorter (2.73 Å) and three longer (2.88 Å) Ta–Ta bond lengths. There are a spread of Ta–Fe bond distances ranging from 2.69–2.94 Å. In the third Ta site, Ta is bonded in a 8-coordinate geometry to eight Ta and six equivalent Fe atoms. The Ta–Ta bond length is 2.66 Å. All Ta–Fe bond lengths are 2.66 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six equivalent Ta and six equivalent Fe atoms to form FeTa6Fe6 cuboctahedra that share corners with twelve equivalent FeTa7Fe5 cuboctahedra, edges with six equivalent FeTa6Fe6 cuboctahedra, and faces with eighteen equivalent FeTa7Fe5 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the second Fe site, Fe is bonded to seven Ta and five Fe atoms to form FeTa7Fe5 cuboctahedra that share corners with fifteen FeTa6Fe6 cuboctahedra, edges with five equivalent FeTa7Fe5 cuboctahedra, and faces with thirteen FeTa6Fe6 cuboctahedra. There are two shorter (2.41 Å) and two longer (2.46 Å) Fe–Fe bond lengths.
DOI: 10.17188/1728967
title: Materials Data on PrNiGe by Materials Project

description: PrNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to four equivalent Ni and six equivalent Ge atoms. There are a spread of Pr–Ni bond distances ranging from 2.96–3.16 Å. There are a spread of Pr–Ge bond distances ranging from 3.09–3.29 Å. Ni is bonded in a 10-coordinate geometry to four equivalent Pr and four equivalent Ge atoms. There are three shorter (2.54 Å) and one longer (2.70 Å) Ni–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ni atoms.
DOI: 10.17188/1728968
title: Materials Data on Li5V3P8O29 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: 10.17188/1728969
title: Materials Data on Ho4Ga12Pt by Materials Project

description: Ho4PtGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent PtGa6 octahedra. There are six shorter (3.05 Å) and six longer (3.08 Å) Ho–Ga bond lengths. Pt is bonded to six equivalent Ga atoms to form PtGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Pt–Ga bond lengths are 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Ho, one Pt, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.79 Å. In the second Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent PtGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 51°. All Ga–Ga bond lengths are 3.05 Å.
DOI: 10.17188/1728970
title: Materials Data on Zn2IrRh by Materials Project

description: IrRhZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two IrRhZn2 ribbons oriented in the (1, 0, 0) direction. Ir is bonded in a linear geometry to two equivalent Zn atoms. Both Ir–Zn bond lengths are 2.42 Å. Rh is bonded in a linear geometry to two equivalent Zn atoms. Both Rh–Zn bond lengths are 2.43 Å. Zn is bonded in a linear geometry to one Ir and one Rh atom.
DOI: 10.17188/1728971
title: Materials Data on LaTmTl2 by Materials Project

description: TmLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Tm–Tl bond lengths are 3.36 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.36 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent La atoms.
DOI: 10.17188/1728972
title: Materials Data on K4P4O5 by Materials Project

description: K4P3O5P crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two phosphine molecules and one K4P3O5 framework. In the K4P3O5 framework, there are four 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 2.63–3.20 Å. In the second 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 2.65–3.17 Å. In the third K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.58–2.87 Å. There are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.69 Å. In the second P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.54 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.75 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one P+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three K1+ and two P+1.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P+1.50+ atom.
DOI: 10.17188/1728973
title: Materials Data on LaMg3 by Materials Project

description: LaMg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to eight equivalent Mg and four equivalent La atoms to form MgLa4Mg8 cuboctahedra that share corners with twelve equivalent MgLa4Mg8 cuboctahedra, edges with eight equivalent LaMg12 cuboctahedra, edges with sixteen equivalent MgLa4Mg8 cuboctahedra, faces with four equivalent LaMg12 cuboctahedra, and faces with fourteen equivalent MgLa4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.41 Å. All Mg–La bond lengths are 3.41 Å. La is bonded to twelve equivalent Mg atoms to form LaMg12 cuboctahedra that share corners with twelve equivalent LaMg12 cuboctahedra, edges with twenty-four equivalent MgLa4Mg8 cuboctahedra, faces with six equivalent LaMg12 cuboctahedra, and faces with twelve equivalent MgLa4Mg8 cuboctahedra.
DOI: 10.17188/1728974
title: Materials Data on Li2PWO6 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: 10.17188/1728975
title: Materials Data on NaScTl2F6 by Materials Project

description: NaScTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent ScF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.34 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–F bond lengths are 2.04 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent ScF6 octahedra. All Tl–F bond lengths are 3.10 Å. F1- is bonded in a distorted linear geometry to one Na1+, one Sc3+, and four equivalent Tl1+ atoms.
DOI: 10.17188/1728976
title: Materials Data on AlH15Br3N5 by Materials Project

description: AlN5H15Br(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four AlN5H15Br clusters. In each AlN5H15Br cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Br1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.05 Å. The Al–Br bond length is 2.49 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are nine 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Br1- is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1728978
title: Materials Data on NbPb2Se2ClO8 by Materials Project

description: NbPb2Se2O8Cl crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Nb–O bond distances ranging from 1.81–2.27 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to five O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.53–2.94 Å. The Pb–Cl bond length is 2.94 Å. In the second Pb4+ site, Pb4+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.87 Å. There are one shorter (2.95 Å) and one longer (3.21 Å) Pb–Cl bond lengths. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.77 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Se2+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+, one Pb4+, and one Se2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+, one Pb4+, and one Se2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb4+ atom. Cl1- is bonded in a 2-coordinate geometry to three Pb4+ atoms.
DOI: 10.17188/1728979
title: Materials Data on P4Os by Materials Project

description: OsP4 is Hausmannite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Os4+ sites. In the first Os4+ site, Os4+ is bonded to six P1- atoms to form OsP6 octahedra that share corners with four equivalent OsP6 octahedra and corners with fourteen PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Os–P bond distances ranging from 2.37–2.41 Å. In the second Os4+ site, Os4+ is bonded to six P1- atoms to form OsP6 octahedra that share corners with two equivalent OsP6 octahedra, corners with fourteen PP2Os2 tetrahedra, and an edgeedge with one OsP6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Os–P bond distances ranging from 2.35–2.43 Å. There are six inequivalent P1- sites. In the first P1- site, P1- is bonded to two Os4+ and two P1- atoms to form PP2Os2 tetrahedra that share corners with two equivalent OsP6 octahedra and corners with fourteen PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded to two equivalent Os4+ and two P1- atoms to form PP2Os2 tetrahedra that share corners with three OsP6 octahedra, corners with eleven PP2Os2 tetrahedra, and an edgeedge with one PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. There are one shorter (2.17 Å) and one longer (2.22 Å) P–P bond lengths. In the third P1- site, P1- is bonded to two Os4+ and two P1- atoms to form PP2Os2 tetrahedra that share corners with two OsP6 octahedra and corners with fourteen PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 65–71°. There are one shorter (2.19 Å) and one longer (2.26 Å) P–P bond lengths. In the fourth P1- site, P1- is bonded to one Os4+ and three P1- atoms to form PP3Os tetrahedra that share corners with five OsP6 octahedra and corners with nine PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–79°. The P–P bond length is 2.33 Å. In the fifth P1- site, P1- is bonded to one Os4+ and three P1- atoms to form PP3Os tetrahedra that share corners with four OsP6 octahedra and corners with ten PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 44–78°. There are one shorter (2.21 Å) and one longer (2.33 Å) P–P bond lengths. In the sixth P1- site, P1- is bonded to one Os4+ and three P1- atoms to form PP3Os tetrahedra that share corners with five OsP6 octahedra and corners with nine PP2Os2 tetrahedra. The corner-sharing octahedra tilt angles range from 60–80°.
DOI: 10.17188/1728980
title: Materials Data on Li4CoNi3(PO4)4 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: 10.17188/1728981
title: Materials Data on SiH8C(N2F3)2 by Materials Project

description: SiCH8(N2F3)2 crystallizes in the orthorhombic Pccn space group. The structure is zero-dimensional and consists of eight SiCH8(N2F3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.70–1.75 Å. C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There is two shorter (1.33 Å) and one longer (1.37 Å) C–N bond length. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a 2-coordinate geometry to one C4+, one N+2.50-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.03 Å. In the second N+2.50- site, N+2.50- is bonded in a trigonal non-coplanar geometry to one N+2.50- and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- and one F1- atom. The H–F bond length is 1.64 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.
DOI: 10.17188/1728982
title: Materials Data on Cs3CdH5 by Materials Project

description: Cs3CdH5 crystallizes in the tetragonal I4/mcm 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 H1- atoms. There are a spread of Cs–H bond distances ranging from 3.14–3.37 Å. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent H1- atoms. Both Cs–H bond lengths are 3.19 Å. Cd2+ is bonded in a tetrahedral geometry to four equivalent H1- atoms. All Cd–H bond lengths are 1.85 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to six Cs1+ atoms to form corner-sharing HCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–30°. In the second H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Cd2+ atom.
DOI: 10.17188/1728984
title: Materials Data on Li3Mn3FeO8 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: 10.17188/1728985
title: Materials Data on La2Mg by Materials Project

description: La2Mg crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one La2Mg sheet oriented in the (0, 0, 1) direction. Mg is bonded in a 8-coordinate geometry to two equivalent Mg and six La atoms. Both Mg–Mg bond lengths are 3.04 Å. There are a spread of Mg–La bond distances ranging from 3.42–3.52 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to two equivalent Mg atoms. In the second La site, La is bonded in a 12-coordinate geometry to four equivalent Mg atoms.