cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759280
title: Materials Data on Ti2Zn3(Si2O7)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: 10.17188/1759281
title: Materials Data on CeZnNi by Materials Project

description: CeNiZn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to five Ni and six Zn atoms. There are four shorter (2.85 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.19 Å) Ce–Zn bond lengths. In the second Ce site, Ce is bonded in a 11-coordinate geometry to five Ni and six Zn atoms. There are four shorter (2.86 Å) and one longer (2.94 Å) Ce–Ni bond lengths. There are two shorter (3.10 Å) and four longer (3.19 Å) Ce–Zn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Zn atoms. All Ni–Zn bond lengths are 2.76 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Ce and six Zn atoms. All Ni–Zn bond lengths are 2.55 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to six Ce, four Ni, and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.93 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to six Ce, four Ni, and two Zn atoms. The Zn–Zn bond length is 2.92 Å.
DOI: 10.17188/1759282
title: Materials Data on YSc3N4 by Materials Project

description: YSc3N4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded to six N3- atoms to form YN6 octahedra that share corners with two equivalent ScN6 octahedra, corners with four equivalent YN6 octahedra, and edges with twelve ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.32 Å) and two longer (2.38 Å) Y–N bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with six equivalent ScN6 octahedra, edges with four equivalent YN6 octahedra, and edges with eight ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are two shorter (2.31 Å) and four longer (2.33 Å) Sc–N bond lengths. In the second Sc3+ site, Sc3+ is bonded to six N3- atoms to form ScN6 octahedra that share corners with two equivalent YN6 octahedra, corners with four equivalent ScN6 octahedra, edges with four equivalent YN6 octahedra, and edges with eight equivalent ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.32 Å) Sc–N bond lengths. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form NY2Sc4 octahedra that share corners with six NY2Sc4 octahedra and edges with twelve NYSc5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both N–Y bond lengths are 2.32 Å. Both N–Sc bond lengths are 2.31 Å. In the second N3- site, N3- is bonded to one Y3+ and five Sc3+ atoms to form NYSc5 octahedra that share corners with six equivalent NYSc5 octahedra and edges with twelve NY2Sc4 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form a mixture of corner and edge-sharing NY2Sc4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both N–Y bond lengths are 2.32 Å. In the fourth N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form NY2Sc4 octahedra that share corners with six NY2Sc4 octahedra and edges with twelve NYSc5 octahedra. The corner-sharing octahedral tilt angles are 0°. Both N–Sc bond lengths are 2.32 Å. In the fifth N3- site, N3- is bonded to two equivalent Y3+ and four Sc3+ atoms to form NY2Sc4 octahedra that share corners with six NY2Sc4 octahedra and edges with twelve NYSc5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.31 Å) and two longer (2.32 Å) N–Sc bond lengths.
DOI: 10.17188/1759283
title: Materials Data on LiFe(PO3)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: 10.17188/1759284
title: Materials Data on Gd2Fe12P7 by Materials Project

description: Gd2Fe12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to twelve Fe and six equivalent P atoms. There are a spread of Gd–Fe bond distances ranging from 2.99–3.16 Å. All Gd–P bond lengths are 2.88 Å. In the second Gd site, Gd is bonded in a 12-coordinate geometry to nine Fe and six equivalent P atoms. There are six shorter (2.97 Å) and three longer (3.10 Å) Gd–Fe bond lengths. All Gd–P bond lengths are 2.84 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to three Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.28 Å. In the second Fe site, Fe is bonded to one Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGdP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.14–2.28 Å. In the third Fe site, Fe is bonded to three Gd and four P atoms to form a mixture of distorted corner, edge, and face-sharing FeGd3P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the fourth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.26–2.53 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Gd and seven Fe atoms. In the third P site, P is bonded in a 3-coordinate geometry to nine Fe atoms.
DOI: 10.17188/1759285
title: Materials Data on CuRu3 by Materials Project

description: Ru3Cu is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded to eight Ru and four equivalent Cu atoms to form RuCu4Ru8 cuboctahedra that share corners with twelve equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra. There are four shorter (2.63 Å) and four longer (2.70 Å) Ru–Ru bond lengths. All Ru–Cu bond lengths are 2.70 Å. In the second Ru site, Ru is bonded to eight equivalent Ru and four equivalent Cu atoms to form distorted RuCu4Ru8 cuboctahedra that share corners with four equivalent RuCu4Ru8 cuboctahedra, corners with eight equivalent CuRu12 cuboctahedra, edges with twenty-four RuCu4Ru8 cuboctahedra, faces with six equivalent CuRu12 cuboctahedra, and faces with twelve RuCu4Ru8 cuboctahedra. All Ru–Cu bond lengths are 2.63 Å. Cu is bonded to twelve Ru atoms to form CuRu12 cuboctahedra that share corners with four equivalent CuRu12 cuboctahedra, corners with eight equivalent RuCu4Ru8 cuboctahedra, edges with eight equivalent CuRu12 cuboctahedra, edges with sixteen equivalent RuCu4Ru8 cuboctahedra, faces with four equivalent CuRu12 cuboctahedra, and faces with fourteen RuCu4Ru8 cuboctahedra.
DOI: 10.17188/1759286
title: Materials Data on NO3 by Materials Project

description: NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen nitric acid molecules. N is bonded in a trigonal planar geometry to three O atoms. All N–O bond lengths are 1.25 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1759287
title: Materials Data on U3Se5 by Materials Project

description: U3Se5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent U+3.33+ sites. In the first U+3.33+ site, U+3.33+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of U–Se bond distances ranging from 2.91–3.30 Å. In the second U+3.33+ site, U+3.33+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All U–Se bond lengths are 2.98 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent U+3.33+ atoms to form distorted edge-sharing SeU4 tetrahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six U+3.33+ atoms.
DOI: 10.17188/1759288
title: Materials Data on Li4Fe(SiO3)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: 10.17188/1759289
title: Materials Data on Ca3Eu by Materials Project

description: Ca3Eu is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Eu atoms to form CaCa8Eu4 cuboctahedra that share corners with four equivalent EuCa12 cuboctahedra, corners with fourteen equivalent CaCa8Eu4 cuboctahedra, edges with six equivalent EuCa12 cuboctahedra, edges with twelve equivalent CaCa8Eu4 cuboctahedra, faces with four equivalent EuCa12 cuboctahedra, and faces with sixteen equivalent CaCa8Eu4 cuboctahedra. There are a spread of Ca–Ca bond distances ranging from 3.90–3.95 Å. There are two shorter (3.91 Å) and two longer (3.94 Å) Ca–Eu bond lengths. Eu is bonded to twelve equivalent Ca atoms to form EuCa12 cuboctahedra that share corners with six equivalent EuCa12 cuboctahedra, corners with twelve equivalent CaCa8Eu4 cuboctahedra, edges with eighteen equivalent CaCa8Eu4 cuboctahedra, faces with eight equivalent EuCa12 cuboctahedra, and faces with twelve equivalent CaCa8Eu4 cuboctahedra.
DOI: 10.17188/1759290
title: Materials Data on HgSN3 by Materials Project

description: HgN3S crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two HgN3S sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to four N atoms. There are a spread of Hg–N bond distances ranging from 2.12–2.65 Å. There are three inequivalent N sites. In the first N site, N is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second N site, N is bonded in a bent 120 degrees geometry to one Hg2+ and one S2- atom. The N–S bond length is 1.53 Å. In the third N site, N is bonded in a distorted trigonal planar geometry to two equivalent Hg2+ and one S2- atom. The N–S bond length is 1.55 Å. S2- is bonded in a bent 120 degrees geometry to two N atoms.
DOI: 10.17188/1759291
title: Materials Data on Na5SrNbAs4 by Materials Project

description: Na5SrNbAs4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 square pyramids that share a cornercorner with one NbAs4 tetrahedra, corners with seven NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, edges with two equivalent NbAs4 tetrahedra, and edges with four NaAs4 trigonal pyramids. There are a spread of Na–As bond distances ranging from 3.16–3.39 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five As3- atoms. There are a spread of Na–As bond distances ranging from 3.12–3.38 Å. In the third Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with five equivalent NaAs5 square pyramids, corners with two equivalent NbAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, and an edgeedge with one NbAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.94–3.19 Å. In the fourth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share a cornercorner with one NaAs5 square pyramid, corners with two equivalent NbAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, and an edgeedge with one NbAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.95–3.18 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share a cornercorner with one NaAs5 square pyramid, corners with two equivalent NbAs4 tetrahedra, corners with eight NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, and an edgeedge with one NbAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.98–3.20 Å. Sr2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Sr–As bond distances ranging from 3.11–3.65 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share a cornercorner with one NaAs5 square pyramid, corners with six NaAs4 trigonal pyramids, edges with two equivalent NaAs5 square pyramids, and edges with three NaAs4 trigonal pyramids. There are a spread of Nb–As bond distances ranging from 2.48–2.53 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Nb5+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to five Na1+, two equivalent Sr2+, and one Nb5+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to five Na1+, two equivalent Sr2+, and one Nb5+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to six Na1+, one Sr2+, and one Nb5+ atom.
DOI: 10.17188/1759292
title: Materials Data on GdS2 by Materials Project

description: GdS2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Gd3+ is bonded in a 12-coordinate geometry to twelve equivalent S+1.50- atoms. All Gd–S bond lengths are 3.24 Å. S+1.50- is bonded to six equivalent Gd3+ and six equivalent S+1.50- atoms to form a mixture of edge, face, and corner-sharing SGd6S6 cuboctahedra. All S–S bond lengths are 2.76 Å.
DOI: 10.17188/1759294
title: Materials Data on Rb2Cd2(MoO4)3 by Materials Project

description: Rb2Cd2(MoO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.17 Å) and three longer (3.48 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.24–3.57 Å. Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 15–51°. There is three shorter (1.79 Å) and one longer (1.81 Å) Mo–O bond length. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.28 Å) and three longer (2.29 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent MoO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.32 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cd2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Mo6+, and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two Rb1+, one Mo6+, and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Mo6+, and one Cd2+ atom.
DOI: 10.17188/1759297
title: Materials Data on LiMgIr by Materials Project

description: LiMgIr crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Ir atoms to form LiIr4 tetrahedra that share corners with sixteen MgIr4 tetrahedra and edges with six equivalent LiIr4 tetrahedra. All Li–Ir bond lengths are 2.57 Å. In the second Li site, Li is bonded to four equivalent Ir atoms to form distorted LiIr4 tetrahedra that share corners with eight equivalent LiIr4 tetrahedra, corners with eight MgIr4 tetrahedra, edges with two equivalent LiIr4 tetrahedra, and edges with four equivalent MgIr4 tetrahedra. All Li–Ir bond lengths are 2.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to four equivalent Ir atoms to form MgIr4 tetrahedra that share corners with sixteen LiIr4 tetrahedra and edges with six equivalent MgIr4 tetrahedra. All Mg–Ir bond lengths are 2.68 Å. In the second Mg site, Mg is bonded to four equivalent Ir atoms to form distorted MgIr4 tetrahedra that share corners with eight LiIr4 tetrahedra, corners with eight equivalent MgIr4 tetrahedra, edges with two equivalent MgIr4 tetrahedra, and edges with four equivalent LiIr4 tetrahedra. All Mg–Ir bond lengths are 2.65 Å. Ir is bonded in a body-centered cubic geometry to four Li and four Mg atoms.
DOI: 10.17188/1759298
title: Materials Data on Bi4Ir by Materials Project

description: IrBi4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.85–2.89 Å. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight Bi atoms. There are four shorter (2.88 Å) and four longer (2.90 Å) Ir–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Ir atoms. In the second Bi site, Bi is bonded in a distorted water-like geometry to two Ir atoms. In the third Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Ir atoms. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Ir atoms.
DOI: 10.17188/1759299
title: Materials Data on LaGaO3 by Materials Project

description: LaGaO3 is Orthorhombic Perovskite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (2.00 Å) and three longer (2.01 Å) Ga–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1759300
title: Materials Data on Rb3Ru2N(Cl4O)2 by Materials Project

description: Rb3Ru2N(OCl4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.46 Å. In the second Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.42 Å) Rb–Cl bond lengths. Ru6+ is bonded to one N3-, one O2-, and four Cl1- atoms to form distorted corner-sharing RuNCl4O octahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–N bond length is 1.88 Å. The Ru–O bond length is 1.73 Å. There are two shorter (2.40 Å) and two longer (2.41 Å) Ru–Cl bond lengths. N3- is bonded in a linear geometry to two equivalent Ru6+ atoms. O2- is bonded in a single-bond geometry to one Ru6+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Rb1+ and one Ru6+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Ru6+ atom.
DOI: 10.17188/1759301
title: Materials Data on Rb2Fe2O3 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: 10.17188/1759302
title: Materials Data on Ba2La2TlCu2O9 by Materials Project

description: Ba2La2Cu2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.77 Å. Cu+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (1.92 Å) and one longer (2.35 Å) Cu–O bond lengths. Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.71 Å) Tl–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Tl3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent La3+ and one Cu+2.50+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu+2.50+ atoms.
DOI: 10.17188/1759303
title: Materials Data on Hf2FeC2S by Materials Project

description: Hf2FeC2S crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Hf2FeC2S sheet oriented in the (0, 0, 1) direction. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three equivalent C4- and three equivalent S2- atoms to form edge-sharing HfC3S3 octahedra. All Hf–C bond lengths are 2.38 Å. All Hf–S bond lengths are 2.62 Å. In the second Hf4+ site, Hf4+ is bonded in a 3-coordinate geometry to three equivalent C4- and three equivalent S2- atoms. All Hf–C bond lengths are 2.09 Å. All Hf–S bond lengths are 2.82 Å. Fe2+ is bonded in a trigonal non-coplanar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.02 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Hf4+ and three equivalent Fe2+ atoms to form distorted edge-sharing CHf3Fe3 octahedra. In the second C4- site, C4- is bonded in a trigonal non-coplanar geometry to three equivalent Hf4+ atoms. S2- is bonded in a 6-coordinate geometry to six Hf4+ atoms.