cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653382
title: Materials Data on Ba6Tb2Ga4O15 by Materials Project

description: Ba6Tb2Ga4O15 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.14 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with six GaO4 tetrahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.40 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent TbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TbO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–34°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Tb3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Tb3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Tb3+, and one Ga3+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Tb3+, and one Ga3+ atom.
DOI: 10.17188/1653384
title: Materials Data on MgSiO6 by Materials Project

description: MgSiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. Si is bonded to six O atoms to form SiO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There is two shorter (1.73 Å) and four longer (1.74 Å) Si–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom.
DOI: 10.17188/1653385
title: Materials Data on Cs2TeH6(ClO3)2 by Materials Project

description: Cs2H6Te(O3Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two H1+, six O2-, and three equivalent Cl1- atoms. There are one shorter (3.35 Å) and one longer (3.46 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.28–3.75 Å. There are a spread of Cs–Cl bond distances ranging from 3.43–3.61 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cs1+ and 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 Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+, one H1+, and one Te6+ atom. Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ atoms.
DOI: 10.17188/1653386
title: Materials Data on CaYBO4 by Materials Project

description: CaYBO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.47 Å. Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.57 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two equivalent Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Y3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Y3+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Ca2+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing OCaY3 tetrahedra.
DOI: 10.17188/1653387
title: Materials Data on FeP(H2O3)2 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: 10.17188/1653388
title: Materials Data on LaEuPt2 by Materials Project

description: EuLaPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Eu–Pt bond lengths are 3.15 Å. La2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All La–Pt bond lengths are 3.15 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Eu2+ and four equivalent La2+ atoms.
DOI: 10.17188/1653390
title: Materials Data on YUB8 by Materials Project

description: UYB8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. U3+ is bonded in a 12-coordinate geometry to eighteen B+0.75- atoms. There are a spread of U–B bond distances ranging from 2.70–2.99 Å. Y3+ is bonded in a 4-coordinate geometry to eighteen B+0.75- atoms. There are a spread of Y–B bond distances ranging from 2.71–3.03 Å. There are five inequivalent B+0.75- sites. In the first B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Y3+, and five B+0.75- atoms. There are a spread of B–B bond distances ranging from 1.71–1.86 Å. In the second B+0.75- site, B+0.75- is bonded in a 9-coordinate geometry to two equivalent U3+, two equivalent Y3+, and five B+0.75- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) B–B bond length. In the third B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to two equivalent U3+, four equivalent Y3+, and three B+0.75- atoms. The B–B bond length is 1.78 Å. In the fourth B+0.75- site, B+0.75- is bonded in a distorted trigonal planar geometry to four equivalent U3+, two equivalent Y3+, and three B+0.75- atoms. The B–B bond length is 1.73 Å. In the fifth B+0.75- site, B+0.75- is bonded in a 1-coordinate geometry to two equivalent U3+, two equivalent Y3+, and five B+0.75- atoms. The B–B bond length is 1.60 Å.
DOI: 10.17188/1653392
title: Materials Data on MnAl2P2(HO)18 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: 10.17188/1653393
title: Materials Data on Yb4Mg(Ru2O7)2 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: 10.17188/1653394
title: Materials Data on Y3Mg2TiS8 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: 10.17188/1653395
title: Materials Data on LiVF3 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: 10.17188/1653396
title: Materials Data on Dy2TlIn by Materials Project

description: Dy2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Dy–Tl bond lengths are 3.28 Å. All Dy–In bond lengths are 3.28 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1653397
title: Materials Data on Ho2Fe5Co12 by Materials Project

description: Ho2Fe5Co12 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to eighteen Co atoms. There are a spread of Ho–Co bond distances ranging from 2.94–3.22 Å. In the second Ho site, Ho is bonded in a 8-coordinate geometry to eight Fe and twelve Co atoms. There are two shorter (2.89 Å) and six longer (3.15 Å) Ho–Fe bond lengths. There are six shorter (3.02 Å) and six longer (3.09 Å) Ho–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ho, four Fe, and nine Co atoms. There are one shorter (2.33 Å) and three longer (2.56 Å) Fe–Fe bond lengths. There are three shorter (2.65 Å) and six longer (2.70 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to two equivalent Ho, two equivalent Fe, and eight Co atoms to form distorted FeHo2Fe2Co8 cuboctahedra that share corners with four equivalent FeHo2Fe2Co8 cuboctahedra, corners with eighteen CoHo3Fe3Co6 cuboctahedra, edges with ten CoHo3Fe3Co6 cuboctahedra, faces with six equivalent FeHo2Fe2Co8 cuboctahedra, and faces with twelve CoHo2Fe4Co6 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.44 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to two Ho, four Fe, and six Co atoms to form distorted CoHo2Fe4Co6 cuboctahedra that share corners with four equivalent FeHo2Fe2Co8 cuboctahedra, corners with twenty CoHo2Fe4Co6 cuboctahedra, edges with two equivalent FeHo2Fe2Co8 cuboctahedra, edges with three CoHo3Fe3Co6 cuboctahedra, faces with four equivalent FeHo2Fe2Co8 cuboctahedra, and faces with seventeen CoHo2Fe4Co6 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.57 Å. In the second Co site, Co is bonded to three Ho, three Fe, and six Co atoms to form distorted CoHo3Fe3Co6 cuboctahedra that share corners with five equivalent FeHo2Fe2Co8 cuboctahedra, corners with eighteen CoHo3Fe3Co6 cuboctahedra, edges with three equivalent FeHo2Fe2Co8 cuboctahedra, edges with seven CoHo3Fe3Co6 cuboctahedra, faces with two equivalent FeHo2Fe2Co8 cuboctahedra, and faces with eighteen CoHo2Fe4Co6 cuboctahedra. Both Co–Co bond lengths are 2.39 Å.
DOI: 10.17188/1653398
title: Materials Data on U4Cu3(SO17)2 by Materials Project

description: (U2CuSO13)2CuO4(O2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, one CuO4 cluster, and one U2CuSO13 framework. In the CuO4 cluster, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.87 Å) and two longer (1.88 Å) Cu–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a 1-coordinate geometry to one Cu and one O atom. In the U2CuSO13 framework, there are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.50 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent SO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.80–2.59 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. The O–O bond length is 1.30 Å. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one U and one S atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the seventh O site, O is bonded in an L-shaped geometry to two equivalent Cu atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a single-bond geometry to one U atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cu and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one U and one Cu atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one U and one S atom.
DOI: 10.17188/1653399
title: Materials Data on CaTb3 by Materials Project

description: CaTb3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent Tb atoms to form CaTb12 cuboctahedra that share corners with twelve equivalent CaTb12 cuboctahedra, edges with twenty-four equivalent TbCa4Tb8 cuboctahedra, faces with six equivalent CaTb12 cuboctahedra, and faces with twelve equivalent TbCa4Tb8 cuboctahedra. All Ca–Tb bond lengths are 3.61 Å. Tb is bonded to four equivalent Ca and eight equivalent Tb atoms to form TbCa4Tb8 cuboctahedra that share corners with twelve equivalent TbCa4Tb8 cuboctahedra, edges with eight equivalent CaTb12 cuboctahedra, edges with sixteen equivalent TbCa4Tb8 cuboctahedra, faces with four equivalent CaTb12 cuboctahedra, and faces with fourteen equivalent TbCa4Tb8 cuboctahedra. All Tb–Tb bond lengths are 3.61 Å.
DOI: 10.17188/1653400
title: Materials Data on Zr3SiMo8 by Materials Project

description: Zr3Mo8Si is Hexagonal Laves-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and three equivalent Si atoms. There are a spread of Zr–Mo bond distances ranging from 3.00–3.14 Å. All Zr–Si bond lengths are 3.27 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Zr–Mo bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to twelve Mo and one Si atom. There are a spread of Zr–Mo bond distances ranging from 3.12–3.15 Å. The Zr–Si bond length is 3.20 Å. There are four inequivalent Mo sites. In the first Mo site, Mo is bonded to three equivalent Zr, six Mo, and three equivalent Si atoms to form MoZr3Si3Mo6 cuboctahedra that share corners with twelve MoZr4Si2Mo6 cuboctahedra, edges with six equivalent MoZr3Si3Mo6 cuboctahedra, and faces with twenty MoZr6Mo6 cuboctahedra. There are three shorter (2.63 Å) and three longer (2.65 Å) Mo–Mo bond lengths. All Mo–Si bond lengths are 3.15 Å. In the second Mo site, Mo is bonded to six Zr and six Mo atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve MoZr5SiMo6 cuboctahedra, edges with six equivalent MoZr6Mo6 cuboctahedra, and faces with twenty MoZr3Si3Mo6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.72 Å) Mo–Mo bond lengths. In the third Mo site, Mo is bonded to four Zr, six Mo, and two equivalent Si atoms to form MoZr4Si2Mo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr5SiMo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. Both Mo–Si bond lengths are 3.10 Å. In the fourth Mo site, Mo is bonded to five Zr, six Mo, and one Si atom to form MoZr5SiMo6 cuboctahedra that share corners with eighteen MoZr3Si3Mo6 cuboctahedra, edges with six MoZr4Si2Mo6 cuboctahedra, and faces with eighteen MoZr3Si3Mo6 cuboctahedra. There are two shorter (2.62 Å) and two longer (2.75 Å) Mo–Mo bond lengths. The Mo–Si bond length is 3.07 Å. Si is bonded in a 1-coordinate geometry to four Zr and twelve Mo atoms.
DOI: 10.17188/1653401
title: Materials Data on Ho4CoSn8 by Materials Project

description: Ho4CoSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.17–3.48 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.16–3.37 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Co and ten Sn atoms. All Ho–Co bond lengths are 3.46 Å. There are a spread of Ho–Sn bond distances ranging from 3.26–3.66 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.18–3.51 Å. Co is bonded in a 5-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.44–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Ho, one Co, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ho, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.12 Å. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to four Ho, two equivalent Co, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.
DOI: 10.17188/1653402
title: Materials Data on NaTmTi2O6 by Materials Project

description: NaTmTi2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.68 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.24–2.68 Å. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–40°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Tm3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Tm3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Tm3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Tm3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1653403
title: Materials Data on Ca3Si3(BiO6)2 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: 10.17188/1653405
title: Materials Data on FeH12C2(NCl2)2 by Materials Project

description: (CH3NH3)2FeCl4 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of eight methylammonium molecules and two FeCl4 sheets oriented in the (0, 0, 1) direction. In each FeCl4 sheet, Fe3+ is bonded to six Cl1- atoms to form corner-sharing FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–18°. There are a spread of Fe–Cl bond distances ranging from 2.39–2.61 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Fe3+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the third Cl1- site, Cl1- is bonded in a linear geometry to two equivalent Fe3+ atoms.