cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704258
title: Materials Data on La(YbS2)3 by Materials Project

description: La(YbS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 pentagonal pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS5 square pyramids, and edges with four equivalent YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–75°. There are a spread of Yb–S bond distances ranging from 2.69–2.93 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share corners with three equivalent YbS6 pentagonal pyramids, corners with three equivalent YbS5 square pyramids, and edges with four equivalent YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.67–3.13 Å. In the third Yb3+ site, Yb3+ is bonded to five S2- atoms to form distorted YbS5 square pyramids that share corners with three equivalent YbS6 octahedra, corners with two equivalent YbS6 pentagonal pyramids, and edges with two equivalent YbS5 square pyramids. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Yb–S bond distances ranging from 2.60–2.96 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.85–3.05 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 tetrahedra that share corners with five SYb4 tetrahedra, corners with four equivalent SLa3Yb2 trigonal bipyramids, corners with three equivalent SYb4 trigonal pyramids, edges with two equivalent SYb4 tetrahedra, and an edgeedge with one SLa3Yb2 trigonal bipyramid. In the second S2- site, S2- is bonded to three Yb3+ and one La3+ atom to form distorted SLaYb3 tetrahedra that share corners with five SYb4 tetrahedra, a cornercorner with one SLa3Yb2 trigonal bipyramid, corners with two equivalent SYb4 trigonal pyramids, and edges with two equivalent SLa3Yb2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Yb3+ atoms to form a mixture of edge and corner-sharing SYb4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent La3+, and one S2- atom. The S–S bond length is 2.11 Å. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, two equivalent La3+, and one S2- atom. In the sixth S2- site, S2- is bonded to two equivalent Yb3+ and three equivalent La3+ atoms to form distorted SLa3Yb2 trigonal bipyramids that share corners with five SYb4 tetrahedra, edges with three SYb4 tetrahedra, and edges with four equivalent SLa3Yb2 trigonal bipyramids.
DOI: 10.17188/1704259
title: Materials Data on Al5BiN4 by Materials Project

description: Al5BiN4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Al5BiN4 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Al sites. In the first Al site, Al is bonded in a single-bond geometry to one N atom. The Al–N bond length is 1.93 Å. In the second Al site, Al is bonded to four N atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Al–N bond length. In the third Al site, Al is bonded to four N atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Al–N bond length. In the fourth Al site, Al is bonded to four N atoms to form corner-sharing AlN4 tetrahedra. There is three shorter (1.91 Å) and one longer (1.92 Å) Al–N bond length. In the fifth Al site, Al is bonded in a trigonal non-coplanar geometry to one Bi and three equivalent N atoms. The Al–Bi bond length is 2.89 Å. All Al–N bond lengths are 1.92 Å. Bi is bonded in a distorted single-bond geometry to one Al atom. There are four inequivalent N sites. In the first N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra. In the second N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra. In the third N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra. In the fourth N site, N is bonded to four Al atoms to form corner-sharing NAl4 tetrahedra.
DOI: 10.17188/1704260
title: Materials Data on Mg2CdIn by Materials Project

description: Mg2CdIn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2CdIn ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Cd and one In atom. The Mg–Cd bond length is 2.84 Å. The Mg–In bond length is 2.85 Å. Cd is bonded in a linear geometry to two equivalent Mg atoms. In is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1704261
title: Materials Data on CaCd(CO3)2 by Materials Project

description: CaCd(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Ca–O bond lengths are 2.37 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Cd–O bond lengths are 2.35 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one C4+ atom.
DOI: 10.17188/1704262
title: Materials Data on Li3V2(CO3)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: 10.17188/1704263
title: Materials Data on In2Ni3Se2 by Materials Project

description: Ni3In2Se2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a distorted linear geometry to four In and two equivalent Se atoms. There are two shorter (2.74 Å) and two longer (2.87 Å) Ni–In bond lengths. Both Ni–Se bond lengths are 2.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to six equivalent Ni and six equivalent Se atoms to form InNi6Se6 cuboctahedra that share corners with six equivalent InNi6Se6 cuboctahedra, edges with six equivalent InNi6Se6 cuboctahedra, and faces with six equivalent InNi6Se2 hexagonal bipyramids. All In–Se bond lengths are 3.25 Å. In the second In site, In is bonded to six equivalent Ni and two equivalent Se atoms to form InNi6Se2 hexagonal bipyramids that share corners with six equivalent InNi6Se2 hexagonal bipyramids and faces with six equivalent InNi6Se6 cuboctahedra. Both In–Se bond lengths are 3.14 Å. Se is bonded in a 7-coordinate geometry to three equivalent Ni and four In atoms.
DOI: 10.17188/1704264
title: Materials Data on Ca4As3 by Materials Project

description: Ca4As3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.67- atoms to form distorted CaAs6 octahedra that share corners with four equivalent CaAs6 octahedra, corners with two equivalent CaAs4 trigonal pyramids, an edgeedge with one CaAs6 octahedra, and an edgeedge with one CaAs4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Ca–As bond distances ranging from 2.93–3.45 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five As+2.67- atoms. There are a spread of Ca–As bond distances ranging from 2.91–3.26 Å. In the third Ca2+ site, Ca2+ is bonded to four As+2.67- atoms to form distorted CaAs4 trigonal pyramids that share corners with four equivalent CaAs6 octahedra, edges with two equivalent CaAs6 octahedra, and an edgeedge with one CaAs4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–87°. There are a spread of Ca–As bond distances ranging from 2.86–3.03 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Ca–As bond distances ranging from 3.01–3.56 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six As+2.67- atoms. There are a spread of Ca–As bond distances ranging from 2.91–3.34 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted see-saw-like geometry to four As+2.67- atoms. There are two shorter (2.90 Å) and two longer (3.06 Å) Ca–As bond lengths. There are five inequivalent As+2.67- sites. In the first As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to seven Ca2+ atoms. In the second As+2.67- site, As+2.67- is bonded in a 7-coordinate geometry to six Ca2+ and one As+2.67- atom. The As–As bond length is 2.54 Å. In the third As+2.67- site, As+2.67- is bonded to six Ca2+ atoms to form distorted edge-sharing AsCa6 pentagonal pyramids. In the fourth As+2.67- site, As+2.67- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth As+2.67- site, As+2.67- is bonded in a 9-coordinate geometry to eight Ca2+ and one As+2.67- atom. The As–As bond length is 2.56 Å.
DOI: 10.17188/1704265
title: Materials Data on SrEu by Materials Project

description: Eu(Sr1) crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to six equivalent Sr and six equivalent Eu atoms to form SrSr6Eu6 cuboctahedra that share corners with eighteen equivalent SrSr6Eu6 cuboctahedra, edges with six equivalent SrSr6Eu6 cuboctahedra, edges with twelve equivalent EuSr6Eu6 cuboctahedra, faces with eight equivalent SrSr6Eu6 cuboctahedra, and faces with twelve equivalent EuSr6Eu6 cuboctahedra. All Sr–Sr bond lengths are 4.11 Å. All Sr–Eu bond lengths are 4.14 Å. Eu is bonded to six equivalent Sr and six equivalent Eu atoms to form EuSr6Eu6 cuboctahedra that share corners with eighteen equivalent EuSr6Eu6 cuboctahedra, edges with six equivalent EuSr6Eu6 cuboctahedra, edges with twelve equivalent SrSr6Eu6 cuboctahedra, faces with eight equivalent EuSr6Eu6 cuboctahedra, and faces with twelve equivalent SrSr6Eu6 cuboctahedra. All Eu–Eu bond lengths are 4.11 Å.
DOI: 10.17188/1704266
title: Materials Data on Li3Ni2SbO6 by Materials Project

description: Li3Ni2SbO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.18–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are four shorter (2.15 Å) and two longer (2.28 Å) Li–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent NiO6 octahedra, edges with three equivalent SbO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.11 Å) and two longer (2.13 Å) Ni–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sb–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Ni2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ni2+, and one Sb5+ atom to form a mixture of edge and corner-sharing OLi3Ni2Sb octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.17188/1704267
title: Materials Data on Ga3Pb3N5 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: 10.17188/1704268
title: Materials Data on LiHoSe2 by Materials Project

description: LiHoSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six equivalent LiSe6 octahedra, edges with four equivalent LiSe6 octahedra, and edges with eight equivalent HoSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.88 Å) Li–Se bond lengths. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with six equivalent HoSe6 octahedra, edges with four equivalent HoSe6 octahedra, and edges with eight equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.77 Å) and four longer (2.88 Å) Ho–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and four equivalent Ho3+ atoms to form a mixture of corner and edge-sharing SeLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to four equivalent Li1+ and two equivalent Ho3+ atoms to form SeLi4Ho2 octahedra that share corners with six equivalent SeLi4Ho2 octahedra and edges with twelve SeLi2Ho4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1704269
title: Materials Data on Ba2Ag8S7 by Materials Project

description: Ba2Ag8S7 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.39 Å. There are five inequivalent Ag+1.25+ sites. In the first Ag+1.25+ site, Ag+1.25+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.63 Å. In the second Ag+1.25+ site, Ag+1.25+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.21 Å. In the third Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.24 Å. In the fourth Ag+1.25+ site, Ag+1.25+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.45–3.34 Å. In the fifth Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.49–3.35 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ag+1.25+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Ag+1.25+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to four equivalent Ba2+, two equivalent Ag+1.25+, and one S2- atom. The S–S bond length is 2.16 Å. In the fourth S2- site, S2- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Ag+1.25+, and one S2- atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+ and three Ag+1.25+ atoms.
DOI: 10.17188/1704270
title: Materials Data on Rb2Cr(BrCl)2 by Materials Project

description: Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are one shorter (3.62 Å) and four longer (3.64 Å) Rb–Br bond lengths. There are two shorter (3.45 Å) and two longer (3.46 Å) Rb–Cl bond lengths. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.62 Å. There are two shorter (2.46 Å) and two longer (2.67 Å) Cr–Cl bond lengths. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1704271
title: Materials Data on PdRuN5(Cl2O)2 by Materials Project

description: RuOPdCl4(N2)2NO crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ac1l8io8 molecules, sixteen ammonia molecules, four nitroxyl molecules, and four RuO clusters. In each RuO cluster, Ru5+ is bonded in a single-bond geometry to one O2- atom. The Ru–O bond length is 1.74 Å. O2- is bonded in a single-bond geometry to one Ru5+ atom.
DOI: 10.17188/1704272
title: Materials Data on Ca8Mn7CrO23 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: 10.17188/1704273
title: Materials Data on LiV(TeO4)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: 10.17188/1704274
title: Materials Data on YHoC4 by Materials Project

description: HoYC4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.45 Å) and eight longer (2.67 Å) Ho–C bond lengths. Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.45 Å) and eight longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to two equivalent Ho3+, three equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to three equivalent Ho3+, two equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1704275
title: Materials Data on AlH12(NO5)3 by Materials Project

description: AlH12(NO5)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AlH12(NO5)3 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.89 Å) and four longer (1.90 Å) Al–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.
DOI: 10.17188/1704276
title: Materials Data on AlV2W by Materials Project

description: V2WAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two V2WAl ribbons oriented in the (0, 1, 0) direction. V is bonded in a linear geometry to one W and one Al atom. The V–W bond length is 2.79 Å. The V–Al bond length is 2.71 Å. W is bonded in a linear geometry to two equivalent V atoms. Al is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1704277
title: Materials Data on ErMgIn by Materials Project

description: MgErIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four In atoms to form a mixture of distorted corner and edge-sharing MgIn4 tetrahedra. There are two shorter (2.90 Å) and two longer (2.96 Å) Mg–In bond lengths. Er is bonded in a 5-coordinate geometry to five In atoms. There are one shorter (3.20 Å) and four longer (3.22 Å) Er–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Er atoms. In the second In site, In is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Er atoms.
DOI: 10.17188/1704278
title: Materials Data on Ta(NF4)3 by Materials Project

description: (TaF4)2N2(NF2)4(F2)4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two ammonia molecules, four difluoroamine molecules, four fluorine molecules, and two tetrafluorotantalum molecules.