cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc21s0jd
title: CCDC 1899913: Experimental Crystal Structure Determination

description: Related Article: Yi Yu, Ming Guo, Shouwen Jin, Ronghui Wu, Daqi Wang|2021|J.Mol.Struct.|1230|129850|doi:10.1016/j.molstruc.2020.129850
DOI: 10.5517/ccdc.csd.cc21rjfs
title: CCDC 1899445: Experimental Crystal Structure Determination

description: Related Article: Yi Yu, Ming Guo, Shouwen Jin, Ronghui Wu, Daqi Wang|2021|J.Mol.Struct.|1230|129850|doi:10.1016/j.molstruc.2020.129850
DOI: 10.17188/1208551
title: Materials Data on Sr2IrO4 by Materials Project

description: Sr2IrO4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.77 Å. Ir4+ is bonded to six O2- atoms to form corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There are four shorter (2.01 Å) and two longer (2.09 Å) Ir–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ir4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ir4+ atom to form a mixture of edge and corner-sharing OSr5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
DOI: 10.5517/ccdc.csd.cc21cz1g
title: CCDC 1888335: Experimental Crystal Structure Determination

description: Related Article: Yi Yu, Ming Guo, Shouwen Jin, Ronghui Wu, Daqi Wang|2021|J.Mol.Struct.|1230|129850|doi:10.1016/j.molstruc.2020.129850
DOI: 10.5517/ccdc.csd.cc21rhr2
title: CCDC 1899424: Experimental Crystal Structure Determination

description: Related Article: Yi Yu, Ming Guo, Shouwen Jin, Ronghui Wu, Daqi Wang|2021|J.Mol.Struct.|1230|129850|doi:10.1016/j.molstruc.2020.129850
DOI: 10.17188/1208553
title: Materials Data on Ta by Materials Project

description: Ta is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to eight equivalent Ta atoms. All Ta–Ta bond lengths are 2.88 Å.
DOI: 10.5517/ccdc.csd.cc21rhx7
title: CCDC 1899429: Experimental Crystal Structure Determination

description: Related Article: Yi Yu, Ming Guo, Shouwen Jin, Ronghui Wu, Daqi Wang|2021|J.Mol.Struct.|1230|129850|doi:10.1016/j.molstruc.2020.129850
DOI: 10.17188/1208554
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. All Ta–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.5517/ccdc.csd.cc24j4wq
title: CCDC 1981733: Experimental Crystal Structure Determination

description: Related Article: Mitsuki Nakayama, Takuya Kanetomo, and Masaya Enomoto|2020|Chem.Lett.|49|1050|doi:10.1246/cl.200243
DOI: 10.5517/ccdc.csd.cc24j4xr
title: CCDC 1981734: Experimental Crystal Structure Determination

description: Related Article: Mitsuki Nakayama, Takuya Kanetomo, and Masaya Enomoto|2020|Chem.Lett.|49|1050|doi:10.1246/cl.200243
DOI: 10.17188/1208555
title: Materials Data on Tl(CuSe)2 by Materials Project

description: TlCu2Se2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.43 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Cu+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1208556
title: Materials Data on Li3BN2 by Materials Project

description: Li3BN2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.00–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.04–2.51 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form corner-sharing LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.19 Å. B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to six Li1+ and one B3+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to six Li1+ and one B3+ atom.
DOI: 10.17188/1208557
title: Materials Data on Na2B2Se7 by Materials Project

description: Na2B2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six Se+1.14- atoms. There are a spread of Na–Se bond distances ranging from 3.07–3.42 Å. B3+ is bonded to four Se+1.14- atoms to form corner-sharing BSe4 tetrahedra. There are a spread of B–Se bond distances ranging from 2.05–2.07 Å. There are four inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a water-like geometry to two equivalent B3+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the third Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3+ atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one B3+ atom.
DOI: 10.17188/1208558
title: Materials Data on Mg3(BO3)2 by Materials Project

description: Mg3B2O6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.09 Å) and four longer (2.12 Å) Mg–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one B3+ atom.
DOI: 10.17188/1208559
title: Materials Data on TaSe2 by Materials Project

description: TaSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of four TaSe2 sheets oriented in the (0, 0, 1) direction. Ta4+ is bonded to six equivalent Se2- atoms to form edge-sharing TaSe6 octahedra. All Ta–Se bond lengths are 2.61 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms.
DOI: 10.17188/1208560
title: Materials Data on Li2SiO3 by Materials Project

description: Li2SiO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with five equivalent SiO4 tetrahedra and corners with seven equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with ten equivalent LiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.70 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Si4+ atoms to form distorted corner-sharing OLi2Si2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Si4+ atom to form distorted corner-sharing OLi3Si tetrahedra.
DOI: 10.17188/1208561
title: Materials Data on Cs2BeF4 by Materials Project

description: Cs2BeF4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.34 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Cs–F bond distances ranging from 3.16–3.61 Å. Be2+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Be–F bond distances ranging from 1.57–1.59 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to five Cs1+ and one Be2+ atom.
DOI: 10.17188/1208562
title: Materials Data on CuAgS by Materials Project

description: AgCuS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ag1+ is bonded in a bent 150 degrees geometry to two equivalent S2- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Ag–S bond lengths. Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. There are two shorter (2.25 Å) and one longer (2.33 Å) Cu–S bond lengths. S2- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1208563
title: Materials Data on UAlRh by Materials Project

description: URhAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to five Rh atoms. There are one shorter (2.90 Å) and four longer (2.92 Å) U–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Al atoms. All Rh–Al bond lengths are 2.63 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Al atoms. All Rh–Al bond lengths are 2.67 Å. Al is bonded to four Rh atoms to form a mixture of distorted corner and edge-sharing AlRh4 tetrahedra.
DOI: 10.17188/1208573
title: Materials Data on YCo3B2 by Materials Project

description: YCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Y3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Y–B bond lengths are 2.90 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.09 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Y3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1208574
title: Materials Data on As4S5 by Materials Project

description: As4S5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two As4S5 clusters. there are three inequivalent As+2.50+ sites. In the first As+2.50+ site, As+2.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.29 Å. In the second As+2.50+ site, As+2.50+ is bonded in a water-like geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.28 Å. In the third As+2.50+ site, As+2.50+ is bonded in a water-like geometry to two equivalent S2- atoms. Both As–S bond lengths are 2.26 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent As+2.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As+2.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As+2.50+ atoms.
DOI: 10.17188/1208575
title: Materials Data on BaTiO3 by Materials Project

description: BaTiO3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m 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 BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–3.00 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three shorter (1.87 Å) and three longer (2.22 Å) Ti–O bond lengths. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1208576
title: Materials Data on Er(SiRu)2 by Materials Project

description: ErRu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Er–Si bond lengths are 3.21 Å. Ru+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.38 Å. Si4- is bonded in a 4-coordinate geometry to four equivalent Er3+ and four equivalent Ru+2.50+ atoms.
DOI: 10.17188/1208577
title: Materials Data on ZrP2O7 by Materials Project

description: ZrP2O7 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Zr–O bond lengths are 2.09 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There is three shorter (1.52 Å) and one longer (1.58 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms.
DOI: 10.17188/1208578
title: Materials Data on Zr2CS by Materials Project

description: Zr2SC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr3+ is bonded to three equivalent C4- and three equivalent S2- atoms to form a mixture of edge, face, and corner-sharing ZrC3S3 octahedra. The corner-sharing octahedra tilt angles range from 0–43°. All Zr–C bond lengths are 2.33 Å. All Zr–S bond lengths are 2.70 Å. C4- is bonded to six equivalent Zr3+ atoms to form CZr6 octahedra that share corners with six equivalent SZr6 pentagonal pyramids, edges with six equivalent CZr6 octahedra, and edges with six equivalent SZr6 pentagonal pyramids. S2- is bonded to six equivalent Zr3+ atoms to form distorted SZr6 pentagonal pyramids that share corners with six equivalent CZr6 octahedra, edges with six equivalent CZr6 octahedra, and edges with six equivalent SZr6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 11°.
DOI: 10.17188/1208579
title: Materials Data on MgSiO3 by Materials Project

description: MgSiO3 is Esseneite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent SiO4 tetrahedra, edges with three equivalent MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.37 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 30–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Si4+ atom.
DOI: 10.17188/1208580
title: Materials Data on Ho2Cu2O5 by Materials Project

description: Ho2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Ho–O bond distances ranging from 2.23–2.31 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–64°. There are a spread of Ho–O bond distances ranging from 2.22–2.31 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.02 Å. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ho3+ and one Cu2+ atom to form distorted OHo3Cu tetrahedra that share corners with six OHo3Cu tetrahedra, corners with six OHo2Cu2 trigonal pyramids, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Ho3+ and one Cu2+ atom to form OHo3Cu tetrahedra that share corners with six OHo3Cu tetrahedra, corners with six OHo2Cu2 trigonal pyramids, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two Cu2+ atoms to form distorted OHo2Cu2 trigonal pyramids that share corners with six OHo3Cu tetrahedra, corners with two equivalent OHo2Cu2 trigonal pyramids, an edgeedge with one OHo3Cu tetrahedra, and an edgeedge with one OHo2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ho3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ho3+ and two Cu2+ atoms to form OHo2Cu2 trigonal pyramids that share corners with six OHo3Cu tetrahedra, corners with two equivalent OHo2Cu2 trigonal pyramids, an edgeedge with one OHo3Cu tetrahedra, and an edgeedge with one OHo2Cu2 trigonal pyramid.
DOI: 10.17188/1208581
title: Materials Data on ThS by Materials Project

description: ThS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded to six equivalent S atoms to form a mixture of edge and corner-sharing ThS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–S bond lengths are 2.86 Å. S is bonded to six equivalent Th atoms to form a mixture of edge and corner-sharing STh6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208582
title: Materials Data on TaSiAs by Materials Project

description: TaSiAs is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ta5+ is bonded in a 9-coordinate geometry to four equivalent Si4- and five equivalent As1- atoms. All Ta–Si bond lengths are 2.67 Å. There are four shorter (2.70 Å) and one longer (2.85 Å) Ta–As bond lengths. Si4- is bonded in a 8-coordinate geometry to four equivalent Ta5+ and four equivalent Si4- atoms. All Si–Si bond lengths are 2.49 Å. As1- is bonded in a 5-coordinate geometry to five equivalent Ta5+ atoms.
DOI: 10.17188/1208583
title: Materials Data on La3Ru3O11 by Materials Project

description: La3Ru3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.92 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.56 Å) La–O bond lengths. Ru+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Ru–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Ru2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Ru2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Ru+4.33+ atoms. In the third O2- site, O2- is bonded to two La3+ and two equivalent Ru+4.33+ atoms to form distorted OLa2Ru2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Ru2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Ru2 trigonal pyramids.
DOI: 10.17188/1208584
title: Materials Data on Tl2SiF6 by Materials Project

description: Tl2SiF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form distorted TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, and faces with four equivalent SiF6 octahedra. All Tl–F bond lengths are 3.09 Å. Si4+ is bonded to six equivalent F1- atoms to form SiF6 octahedra that share faces with eight equivalent TlF12 cuboctahedra. All Si–F bond lengths are 1.72 Å. F1- is bonded in a single-bond geometry to four equivalent Tl1+ and one Si4+ atom.
DOI: 10.17188/1208585
title: Materials Data on ErPS4 by Materials Project

description: ErPS4 is Zircon-like structured and crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.81 Å) and four longer (2.99 Å) Er–S bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Er–S bond lengths are 2.89 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Er3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Er3+ and one P5+ atom.
DOI: 10.5517/ccdc.csd.cc25xkqd
title: CCDC 2023454: Experimental Crystal Structure Determination

description: Related Article: Abdul Qaiyum Ramle, Edward R. T. Tiekink, Chee Chin Fei, Nurhidayatullaili Muhd. Julkapli, Wan Jefrey Basirun|2021|New J.Chem.|45|1221|doi:10.1039/D0NJ04357E