cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1698881
title: Materials Data on YErAl4 by Materials Project

description: ErYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Er–Y bond lengths are 3.40 Å. All Er–Al bond lengths are 3.25 Å. Y is bonded in a 12-coordinate geometry to four equivalent Er and twelve equivalent Al atoms. All Y–Al bond lengths are 3.25 Å. Al is bonded to three equivalent Er, three equivalent Y, and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlY3Er3Al6 cuboctahedra. There are three shorter (2.77 Å) and three longer (2.78 Å) Al–Al bond lengths.
DOI: 10.17188/1698882
title: Materials Data on FeP2O7 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: 10.17188/1698883
title: Materials Data on LuPPd by Materials Project

description: LuPdP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 5-coordinate geometry to six equivalent Pd and five equivalent P atoms. There are a spread of Lu–Pd bond distances ranging from 3.01–3.23 Å. There are a spread of Lu–P bond distances ranging from 2.79–2.88 Å. Pd is bonded to six equivalent Lu, two equivalent Pd, and four equivalent P atoms to form a mixture of distorted corner, edge, and face-sharing PdLu6P4Pd2 cuboctahedra. Both Pd–Pd bond lengths are 2.96 Å. There are a spread of Pd–P bond distances ranging from 2.51–2.73 Å. P is bonded in a 9-coordinate geometry to five equivalent Lu and four equivalent Pd atoms.
DOI: 10.17188/1698884
title: Materials Data on Na3C3S3O13 by Materials Project

description: Na3S3O13(C)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve methane molecules and one Na3S3O13 framework. In the Na3S3O13 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted pentagonal pyramidal geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–3.05 Å. There are three inequivalent S+3.67+ sites. In the first S+3.67+ site, S+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the second S+3.67+ site, S+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) S–O bond length. In the third S+3.67+ site, S+3.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.46 Å) and one longer (1.49 Å) S–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S+3.67+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.23 Å. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S+3.67+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S+3.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S+3.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S+3.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one S+3.67+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.
DOI: 10.17188/1698885
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.06 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is one shorter (1.87 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.28 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There is one shorter (1.90 Å) and one longer (2.02 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.12 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two shorter (2.08 Å) and one longer (2.15 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.
DOI: 10.17188/1698886
title: Materials Data on BP(PbO2)4 by Materials Project

description: Pb4O(BO3)(PO4) crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.15 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.21 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.27–3.07 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.12 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and four Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Pb2+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four Pb2+ and one P5+ atom.
DOI: 10.17188/1698888
title: Materials Data on Li6V3P8O29 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: 10.17188/1698889
title: Materials Data on Y2O3 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: 10.17188/1698891
title: Materials Data on Yb3Se4 by Materials Project

description: Yb3Se4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are four shorter (2.87 Å) and two longer (2.91 Å) Yb–Se bond lengths. In the third Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are four shorter (2.93 Å) and two longer (2.95 Å) Yb–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Yb+2.67+ atoms to form a mixture of edge and corner-sharing SeYb5 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.67+ atoms.
DOI: 10.17188/1698892
title: Materials Data on Sr3Bi2Se6O19 by Materials Project

description: Sr3Bi2Se6O19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–2.84 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.35–2.87 Å. There are four inequivalent Se+4.33+ sites. In the first Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.79 Å. In the second Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the third Se+4.33+ site, Se+4.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. In the fourth Se+4.33+ site, Se+4.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and one Se+4.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sr2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Se+4.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Bi3+, and one Se+4.33+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+4.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Bi3+, and one Se+4.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, one Bi3+, and one Se+4.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Se+4.33+ atom.
DOI: 10.17188/1698894
title: Materials Data on TiMn(Ni2Sn)2 by Materials Project

description: TiMn(Ni2Sn)2 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are two shorter (2.58 Å) and six longer (2.62 Å) Ti–Ni bond lengths. All Ti–Sn bond lengths are 3.06 Å. Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six equivalent Sn atoms. There are six shorter (2.65 Å) and two longer (2.67 Å) Mn–Ni bond lengths. All Mn–Sn bond lengths are 3.02 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to one Ti, three equivalent Mn, and four equivalent Sn atoms. There are three shorter (2.61 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to three equivalent Ti, one Mn, and four equivalent Sn atoms. All Ni–Ti bond lengths are 2.62 Å. There are one shorter (2.62 Å) and three longer (2.66 Å) Ni–Sn bond lengths. Sn is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Mn, and eight Ni atoms.
DOI: 10.17188/1698895
title: Materials Data on Li5Fe8(BO3)8 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: 10.17188/1698897
title: Materials Data on NdTiFe11N by Materials Project

description: NdFe11TiN crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a distorted linear geometry to one Ti, ten Fe, and two equivalent N atoms. The Nd–Ti bond length is 3.18 Å. There are a spread of Nd–Fe bond distances ranging from 3.10–3.31 Å. Both Nd–N bond lengths are 2.45 Å. Ti is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.34–2.96 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are four shorter (2.47 Å) and two longer (2.62 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the second Fe site, Fe is bonded in a single-bond geometry to two equivalent Ti, six Fe, and one N atom. There are four shorter (2.50 Å) and two longer (2.65 Å) Fe–Fe bond lengths. The Fe–N bond length is 1.92 Å. In the third Fe site, Fe is bonded in a single-bond geometry to one Ti, six Fe, and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.72 Å. The Fe–N bond length is 1.92 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with ten equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with four equivalent FeNd2TiFe9 cuboctahedra, faces with six equivalent FeNd2TiFe9 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Ti and eight Fe atoms. All Fe–Fe bond lengths are 2.98 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Nd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.39 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with eight equivalent FeNd2TiFe9 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with eight equivalent FeNd2TiFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1698898
title: Materials Data on HfCo2Sb by Materials Project

description: HfCo2Sb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HfCo2Sb ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to two equivalent Co atoms. Both Hf–Co bond lengths are 2.13 Å. Co is bonded in a linear geometry to one Hf and one Sb atom. The Co–Sb bond length is 2.50 Å. Sb is bonded in a linear geometry to two equivalent Co atoms.
DOI: 10.17188/1698900
title: Materials Data on Ca4TiMn3O12 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: 10.17188/1698901
title: Materials Data on K2HgSbF6 by Materials Project

description: K2HgSbF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form distorted KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent HgF6 octahedra, and faces with four equivalent SbF6 octahedra. All K–F bond lengths are 3.42 Å. Hg1+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.71 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.11 Å. F1- is bonded in a distorted linear geometry to four equivalent K1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1698902
title: Materials Data on Yb7MgPt4 by Materials Project

description: MgYb7Pt4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded to four Pt atoms to form distorted MgPt4 tetrahedra that share corners with two equivalent MgPt4 tetrahedra, corners with six YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Mg–Pt bond distances ranging from 2.79–2.88 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.09–3.25 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.07–3.30 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.03–3.23 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.01–3.22 Å. In the fifth Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with two equivalent MgPt4 tetrahedra, corners with six YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.86–2.98 Å. In the sixth Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with eight YbPt4 tetrahedra and edges with two equivalent MgPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.82–2.89 Å. In the seventh Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with four equivalent MgPt4 tetrahedra, corners with four YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.88–2.96 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to one Mg and eight Yb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to one Mg and eight Yb atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Yb atoms. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Mg and seven Yb atoms.
DOI: 10.17188/1698903
title: Materials Data on HIN2 by Materials Project

description: N2HI crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. N is bonded in a single-bond geometry to one H1+ and four equivalent I1- atoms. The N–H bond length is 1.29 Å. All N–I bond lengths are 2.46 Å. H1+ is bonded in a linear geometry to two equivalent N atoms. I1- is bonded in a 8-coordinate geometry to eight equivalent N atoms.
DOI: 10.17188/1698904
title: Materials Data on La2MgS4 by Materials Project

description: MgLa2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a trigonal pyramidal geometry to four S2- atoms. There are a spread of Mg–S bond distances ranging from 2.33–2.42 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.27 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of La–S bond distances ranging from 2.73–3.06 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Mg2+ and four La3+ atoms. In the second S2- site, S2- is bonded in a T-shaped geometry to one Mg2+ and two La3+ atoms. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms.