cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1726979
title: Materials Data on Li3Mn2P2(CO7)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: 10.17188/1726980
title: Materials Data on Li12VNi3P4(CO7)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: 10.17188/1726981
title: Materials Data on ErCoB4 by Materials Project

description: ErCoB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.57–2.70 Å. Co3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.18–2.29 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Co3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.69–1.73 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Co3+, and three B+1.50- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Co3+, and three B+1.50- atoms.
DOI: 10.17188/1726982
title: Materials Data on Na5LiFe2P2(CO7)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: 10.17188/1726983
title: Materials Data on Rb2NaYBr6 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: 10.17188/1726984
title: Materials Data on NaZn3 by Materials Project

description: NaZn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to twelve equivalent Zn atoms to form a mixture of face and corner-sharing NaZn12 cuboctahedra. There are six shorter (2.95 Å) and six longer (3.01 Å) Na–Zn bond lengths. Zn is bonded in a 4-coordinate geometry to four equivalent Na atoms.
DOI: 10.17188/1726985
title: Materials Data on Li5Fe5O12 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: 10.17188/1726986
title: Materials Data on Am(ClO2)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1726988
title: Materials Data on Ca5P3CO12 by Materials Project

description: Ca5(PO4)3C crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional and consists of two methane molecules and one Ca5(PO4)3 framework. In the Ca5(PO4)3 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.45–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. P4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one P4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P4+ atom.
DOI: 10.17188/1726989
title: Materials Data on Mg6Te5O16 by Materials Project

description: Mg6Te5O16 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–73°. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.04–2.21 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.62 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. In the third Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.08 Å) Te–O bond lengths. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.93 Å) Te–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Mg2+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OMg3Te tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mg2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mg2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Te4+ atom.
DOI: 10.17188/1726991
title: Materials Data on Cu12PdN4 by Materials Project

description: PdCu12N4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded in a distorted linear geometry to four equivalent Cu and two equivalent N atoms. All Pd–Cu bond lengths are 2.65 Å. Both Pd–N bond lengths are 1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.70 Å. There is one shorter (1.86 Å) and one longer (1.87 Å) Cu–N bond length. In the second Cu site, Cu is bonded in a linear geometry to four equivalent Cu and two N atoms. All Cu–Cu bond lengths are 2.72 Å. There is one shorter (1.82 Å) and one longer (1.91 Å) Cu–N bond length. In the third Cu site, Cu is bonded in a 1-coordinate geometry to one Pd and eight Cu atoms. There are three inequivalent N sites. In the first N site, N is bonded to two equivalent Pd and four equivalent Cu atoms to form corner-sharing NCu4Pd2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded in a square co-planar geometry to four equivalent Cu atoms. In the third N site, N is bonded in a square co-planar geometry to four Cu atoms.
DOI: 10.17188/1726992
title: Materials Data on Tb2AlFe3 by Materials Project

description: Tb2Fe3Al is Cubic Laves-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Al atoms. There are six shorter (3.05 Å) and three longer (3.08 Å) Tb–Fe bond lengths. All Tb–Al bond lengths are 3.07 Å. Fe is bonded to six equivalent Tb, four equivalent Fe, and two equivalent Al atoms to form FeTb6Al2Fe4 cuboctahedra that share corners with four equivalent AlTb6Fe6 cuboctahedra, corners with fourteen equivalent FeTb6Al2Fe4 cuboctahedra, edges with six equivalent FeTb6Al2Fe4 cuboctahedra, faces with six equivalent AlTb6Fe6 cuboctahedra, and faces with twelve equivalent FeTb6Al2Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.62 Å. Both Fe–Al bond lengths are 2.60 Å. Al is bonded to six equivalent Tb and six equivalent Fe atoms to form AlTb6Fe6 cuboctahedra that share corners with six equivalent AlTb6Fe6 cuboctahedra, corners with twelve equivalent FeTb6Al2Fe4 cuboctahedra, edges with six equivalent AlTb6Fe6 cuboctahedra, and faces with eighteen equivalent FeTb6Al2Fe4 cuboctahedra.
DOI: 10.17188/1726995
title: Materials Data on Bi2(PbS2)3 by Materials Project

description: Pb3Bi2S6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–S bond distances ranging from 2.82–3.12 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.64 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, edges with two equivalent BiS6 octahedra, and edges with five equivalent PbS6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Bi–S bond distances ranging from 2.74–3.09 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb2 tetrahedra that share corners with two equivalent SBi2Pb4 octahedra and corners with two equivalent SBi2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 6°. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb2 tetrahedra and edges with two equivalent SBi2Pb4 octahedra.
DOI: 10.17188/1726996
title: Materials Data on SrPa3 by Materials Project

description: SrPa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve Pa atoms to form SrPa12 cuboctahedra that share corners with four equivalent SrPa12 cuboctahedra, corners with eight equivalent PaSr4Pa8 cuboctahedra, edges with eight equivalent SrPa12 cuboctahedra, edges with sixteen equivalent PaSr4Pa8 cuboctahedra, faces with four equivalent SrPa12 cuboctahedra, and faces with fourteen PaSr4Pa8 cuboctahedra. There are eight shorter (3.37 Å) and four longer (3.39 Å) Sr–Pa bond lengths. There are two inequivalent Pa sites. In the first Pa site, Pa is bonded to four equivalent Sr and eight Pa atoms to form distorted PaSr4Pa8 cuboctahedra that share corners with twelve equivalent PaSr4Pa8 cuboctahedra, edges with eight equivalent SrPa12 cuboctahedra, edges with sixteen PaSr4Pa8 cuboctahedra, faces with four equivalent SrPa12 cuboctahedra, and faces with fourteen PaSr4Pa8 cuboctahedra. There are four shorter (3.37 Å) and four longer (3.39 Å) Pa–Pa bond lengths. In the second Pa site, Pa is bonded to four equivalent Sr and eight equivalent Pa atoms to form distorted PaSr4Pa8 cuboctahedra that share corners with four equivalent PaSr4Pa8 cuboctahedra, corners with eight equivalent SrPa12 cuboctahedra, edges with twenty-four PaSr4Pa8 cuboctahedra, faces with six equivalent SrPa12 cuboctahedra, and faces with twelve PaSr4Pa8 cuboctahedra.
DOI: 10.17188/1726997
title: Materials Data on Li5Cr4O8 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: 10.17188/1726998
title: Materials Data on Cr(FeTe2)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: 10.17188/1726999
title: Materials Data on Nb4CuSi by Materials Project

description: Nb4CuSi is Khatyrkite-derived structured and crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Nb is bonded in a 4-coordinate geometry to two equivalent Cu and two equivalent Si atoms. Both Nb–Cu bond lengths are 2.68 Å. Both Nb–Si bond lengths are 2.66 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. Si is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Si atoms. Both Si–Si bond lengths are 2.54 Å.
DOI: 10.17188/1727000
title: Materials Data on Zn(NiO2)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: 10.17188/1727001
title: Materials Data on Mg(FeO2)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: 10.17188/1727002
title: Materials Data on Ca(BO3)3 by Materials Project

description: Ca(BO3)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(BO3)3 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.79 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.58 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the fourth O site, O is bonded in a single-bond geometry to one B atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and one B atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the eighth O site, O is bonded in a single-bond geometry to one B atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom.
DOI: 10.17188/1727003
title: Materials Data on NaV2O4F by Materials Project

description: NaV2O4F crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent F1- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.80 Å. Both Na–F bond lengths are 2.61 Å. There are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with three VO4F trigonal bipyramids and edges with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–1.96 Å. The V–F bond length is 1.87 Å. In the second V4+ site, V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–2.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three V4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V4+ atom. F1- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one V4+ atom.
DOI: 10.17188/1727005
title: Materials Data on BaLaSi2 by Materials Project

description: BaLaSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to six equivalent Si atoms. There are four shorter (3.42 Å) and two longer (3.70 Å) Ba–Si bond lengths. La is bonded in a 8-coordinate geometry to eight equivalent Si atoms. There are four shorter (3.19 Å) and four longer (3.22 Å) La–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Ba, four equivalent La, and two equivalent Si atoms. There are one shorter (2.45 Å) and one longer (2.47 Å) Si–Si bond lengths.
DOI: 10.17188/1727006
title: Materials Data on K2RbGdV2O8 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: 10.17188/1727007
title: Materials Data on RbTmI3 by Materials Project

description: RbTmI3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Rb–I bond distances ranging from 3.73–4.12 Å. Tm is bonded to six I atoms to form corner-sharing TmI6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are two shorter (3.06 Å) and four longer (3.07 Å) Tm–I bond lengths. There are two inequivalent I sites. In the first I site, I is bonded in a 5-coordinate geometry to three equivalent Rb and two equivalent Tm atoms. In the second I site, I is bonded in a distorted square co-planar geometry to two equivalent Rb and two equivalent Tm atoms.
DOI: 10.17188/1727008
title: Materials Data on SrCaCd2 by Materials Project

description: SrCaCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrCaCd2 ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to two equivalent Cd atoms. Both Sr–Cd bond lengths are 3.67 Å. Ca is bonded in a linear geometry to two equivalent Cd atoms. Both Ca–Cd bond lengths are 3.53 Å. Cd is bonded in a linear geometry to one Sr and one Ca atom.
DOI: 10.17188/1727009
title: Materials Data on B3H12N by Materials Project

description: B3H8NH4 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ammonium molecules and four B3H8 clusters. In each B3H8 cluster, there are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There is two shorter (1.21 Å) and two longer (1.45 Å) B–H bond length. In the second B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms.
DOI: 10.17188/1727010
title: Materials Data on NaFe(SeO3)2 by Materials Project

description: NaFe(SeO3)2 crystallizes in the orthorhombic Pnma 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 2.53–2.86 Å. Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.73 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+, one Fe3+, and one Se4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Fe3+, and one Se4+ atom to form a mixture of distorted corner and edge-sharing ONa2FeSe tetrahedra. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Se4+ atom.
DOI: 10.17188/1727012
title: Materials Data on SiH14C4S2(N4F3)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