cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663088
title: Materials Data on Nb2Mo2C3 by Materials Project

description: Nb2Mo2C3 is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Nb2Mo2C3 sheets oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.14 Å. Mo+2.50+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing MoC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.19 Å) and three longer (2.24 Å) Mo–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Nb+3.50+ and three equivalent Mo+2.50+ atoms to form CNb3Mo3 octahedra that share corners with three equivalent CMo6 octahedra and edges with nine CNb3Mo3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second C4- site, C4- is bonded to six equivalent Mo+2.50+ atoms to form a mixture of edge and corner-sharing CMo6 octahedra. The corner-sharing octahedral tilt angles are 2°.
DOI: 10.17188/1663089
title: Materials Data on Na3CrSiCO7 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: 10.17188/1663090
title: Materials Data on PrNdIn2 by Materials Project

description: NdPrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Nd–In bond lengths are 3.37 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.37 Å. In is bonded in a body-centered cubic geometry to four equivalent Nd and four equivalent Pr atoms.
DOI: 10.17188/1663091
title: Materials Data on LiMn2O3F 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: 10.17188/1663092
title: Materials Data on NbFeRu2 by Materials Project

description: NbRu2Fe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbRu2Fe ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Ru atoms. Both Nb–Ru bond lengths are 2.16 Å. Ru is bonded in a linear geometry to one Nb and one Fe atom. The Ru–Fe bond length is 2.37 Å. Fe is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1663094
title: Materials Data on Li3Nd3(WO6)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: 10.17188/1663095
title: Materials Data on Ho(FeGe)6 by Materials Project

description: Fe6Ge6Ho crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded to twelve Fe and eight Ge atoms to form distorted HoFe12Ge8 hexagonal bipyramids that share corners with four equivalent HoFe12Ge8 hexagonal bipyramids, faces with eight equivalent FeHo2Fe4Ge6 cuboctahedra, and faces with four equivalent HoFe12Ge8 hexagonal bipyramids. There are a spread of Ho–Fe bond distances ranging from 3.25–3.28 Å. There are a spread of Ho–Ge bond distances ranging from 2.82–2.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Ge atoms to form distorted FeHo2Fe4Ge6 cuboctahedra that share corners with four equivalent FeHo2Fe4Ge6 cuboctahedra, edges with two equivalent FeHo2Fe4Ge6 cuboctahedra, faces with four equivalent FeHo2Fe4Ge6 cuboctahedra, and faces with four equivalent HoFe12Ge8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.55 Å. There are a spread of Fe–Ge bond distances ranging from 2.50–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, four Fe, and six Ge atoms. All Fe–Fe bond lengths are 2.55 Å. There are four shorter (2.51 Å) and two longer (2.66 Å) Fe–Ge bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ho, four Fe, and six Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.48–2.67 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to two equivalent Ho and six Fe atoms. In the second Ge site, Ge is bonded in a 7-coordinate geometry to one Ho and six Fe atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Ho and six Fe atoms. In the fifth Ge site, Ge is bonded in a 6-coordinate geometry to six Fe atoms.
DOI: 10.17188/1663096
title: Materials Data on TePIr by Materials Project

description: IrPTe is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ir5+ is bonded to three equivalent P3- and three equivalent Te2- atoms to form IrTe3P3 octahedra that share corners with ten equivalent IrTe3P3 octahedra, corners with three equivalent PTeIr3 tetrahedra, corners with three equivalent TePIr3 tetrahedra, and an edgeedge with one IrTe3P3 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ir–P bond distances ranging from 2.38–2.42 Å. There are a spread of Ir–Te bond distances ranging from 2.66–2.72 Å. P3- is bonded to three equivalent Ir5+ and one Te2- atom to form PTeIr3 tetrahedra that share corners with three equivalent IrTe3P3 octahedra, corners with six equivalent PTeIr3 tetrahedra, and corners with nine equivalent TePIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 63–82°. The P–Te bond length is 2.57 Å. Te2- is bonded to three equivalent Ir5+ and one P3- atom to form distorted TePIr3 tetrahedra that share corners with three equivalent IrTe3P3 octahedra, corners with four equivalent TePIr3 tetrahedra, corners with nine equivalent PTeIr3 tetrahedra, and an edgeedge with one TePIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 76–85°.
DOI: 10.17188/1663098
title: Materials Data on Ba2AuO4 by Materials Project

description: Ba2AuO4 is Ilmenite-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba is bonded to six equivalent O atoms to form BaO6 octahedra that share corners with six equivalent AuO4 trigonal pyramids and edges with six equivalent BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.77 Å. Au is bonded to four equivalent O atoms to form distorted AuO4 trigonal pyramids that share corners with twelve equivalent BaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. All Au–O bond lengths are 2.08 Å. O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ba and one Au atom.
DOI: 10.17188/1663099
title: Materials Data on ErCdGa by Materials Project

description: ErCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.24 Å) and four longer (3.45 Å) Er–Cd bond lengths. There are one shorter (3.06 Å) and four longer (3.08 Å) Er–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Er, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.11 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to three equivalent Er and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Er and three equivalent Cd atoms.
DOI: 10.17188/1663100
title: Materials Data on LiYbAu2 by Materials Project

description: LiYbAu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Li–Au bond lengths are 2.97 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Yb–Au bond lengths are 2.97 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Yb atoms.
DOI: 10.17188/1663102
title: Materials Data on BaLaNbCrO6 by Materials Project

description: BaLaNbCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CrO6 octahedra. All Ba–O bond lengths are 2.86 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CrO6 octahedra. All La–O bond lengths are 2.86 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. Cr2+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Nb5+, and one Cr2+ atom.
DOI: 10.17188/1663106
title: Materials Data on Li3Mn3CrO8 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: 10.17188/1663107
title: Materials Data on Sr3Tb by Materials Project

description: Sr3Tb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Tb atoms to form SrSr8Tb4 cuboctahedra that share corners with four equivalent TbSr12 cuboctahedra, corners with fourteen equivalent SrSr8Tb4 cuboctahedra, edges with six equivalent TbSr12 cuboctahedra, edges with twelve equivalent SrSr8Tb4 cuboctahedra, faces with four equivalent TbSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Tb4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.94–4.19 Å. There are two shorter (3.98 Å) and two longer (4.07 Å) Sr–Tb bond lengths. Tb is bonded to twelve equivalent Sr atoms to form TbSr12 cuboctahedra that share corners with six equivalent TbSr12 cuboctahedra, corners with twelve equivalent SrSr8Tb4 cuboctahedra, edges with eighteen equivalent SrSr8Tb4 cuboctahedra, faces with eight equivalent TbSr12 cuboctahedra, and faces with twelve equivalent SrSr8Tb4 cuboctahedra.
DOI: 10.17188/1663109
title: Materials Data on Hf3TiTe20 by Materials Project

description: (HfTe5)3TiTe5 crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of six HfTe5 ribbons oriented in the (1, 0, 0) direction and two TiTe5 ribbons oriented in the (1, 0, 0) direction. In each HfTe5 ribbon, Hf4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.00 Å. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Hf4+ atom. In each TiTe5 ribbon, Ti4+ is bonded in a 8-coordinate geometry to eight Te+0.80- atoms. There are six shorter (2.89 Å) and two longer (2.94 Å) Ti–Te bond lengths. There are three inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the second Te+0.80- site, Te+0.80- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the third Te+0.80- site, Te+0.80- is bonded in a distorted single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1663110
title: Materials Data on Mg2Si by Materials Project

description: Mg2Si crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.18 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.11 Å. In the fourth Mg2+ site, Mg2+ is bonded to four Si4- atoms to form distorted edge-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.71–2.87 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.41 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si4- atom. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1663112
title: Materials Data on LuSiAg by Materials Project

description: LuAgSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu3+ is bonded to five Si4- atoms to form a mixture of distorted edge and corner-sharing LuSi5 square pyramids. All Lu–Si bond lengths are 2.93 Å. Ag1+ is bonded in a 4-coordinate geometry to four Si4- atoms. There are two shorter (2.66 Å) and two longer (2.70 Å) Ag–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Lu3+ and three equivalent Ag1+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Lu3+ and six equivalent Ag1+ atoms.
DOI: 10.17188/1663113
title: Materials Data on SbH12C4NF4 by Materials Project

description: N(CH3)4SbF4 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ethyldimethylaminium molecules and four SbF4 clusters. In each SbF4 cluster, Sb3+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.16 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1663114
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.09 Å. In the second Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.06 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.09 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.61 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms.
DOI: 10.17188/1663115
title: Materials Data on TeS3 by Materials Project

description: TeS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two TeS3 ribbons oriented in the (0, 0, 1) direction. Te6+ is bonded to six equivalent S2- atoms to form distorted face-sharing TeS6 pentagonal pyramids. All Te–S bond lengths are 2.70 Å. S2- is bonded in a distorted L-shaped geometry to two equivalent Te6+ atoms.
DOI: 10.17188/1663116
title: Materials Data on Co3(SO6)2 by Materials Project

description: Co3(SO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three SO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.62–2.24 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Co–O bond distances ranging from 1.84–2.11 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is two shorter (1.47 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Co4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Co4+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Co4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one S6+ atom.
DOI: 10.17188/1663117
title: Materials Data on Dy(MnSn)6 by Materials Project

description: DyMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded to eight Sn atoms to form distorted edge-sharing DySn8 hexagonal bipyramids. There are two shorter (3.00 Å) and six longer (3.15 Å) Dy–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Dy, six equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.01 Å.
DOI: 10.17188/1663118
title: Materials Data on ErGePd by Materials Project

description: ErPdGe crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.06–3.19 Å. There are a spread of Er–Ge bond distances ranging from 3.05–3.25 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Er, one Pd, and three equivalent Ge atoms. The Pd–Pd bond length is 2.83 Å. There are two shorter (2.52 Å) and one longer (2.77 Å) Pd–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to six equivalent Er, three equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.59 Å.
DOI: 10.17188/1663119
title: Materials Data on MnGeAs2 by Materials Project

description: MnGeAs2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with four equivalent MnAs4 tetrahedra and corners with eight equivalent GeAs4 tetrahedra. All Mn–As bond lengths are 2.52 Å. Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with four equivalent GeAs4 tetrahedra and corners with eight equivalent MnAs4 tetrahedra. All Ge–As bond lengths are 2.49 Å. As3- is bonded to two equivalent Mn2+ and two equivalent Ge4+ atoms to form corner-sharing AsMn2Ge2 tetrahedra.
DOI: 10.17188/1663120
title: Materials Data on Nb3NiSe6 by Materials Project

description: Nb3NiSe6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with six equivalent NiSe6 octahedra and edges with six equivalent NbSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 47°. All Nb–Se bond lengths are 2.61 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with three equivalent NiSe6 octahedra, edges with six NbSe6 pentagonal pyramids, and a faceface with one NiSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.64 Å) Nb–Se bond lengths. Ni2+ is bonded to six equivalent Se2- atoms to form NiSe6 octahedra that share corners with twelve NbSe6 pentagonal pyramids and faces with two equivalent NbSe6 pentagonal pyramids. All Ni–Se bond lengths are 2.50 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Ni2+ atom.