cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1700339
title: Materials Data on SrP2S2O9 by Materials Project

description: SrP2SO9S crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one SrP2SO9 sheet oriented in the (1, 0, 1) direction. In the SrP2SO9 sheet, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.70 Å. S3+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.54 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.36 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one S3+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.35 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two O2- atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one O2- atom. The O–O bond length is 1.23 Å.
DOI: 10.17188/1700340
title: Materials Data on Al4B2O9 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: 10.17188/1700341
title: Materials Data on H30Ru2Pt(NCl)10 by Materials Project

description: PtCl6(RuN5H15Cl)2Cl2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, two PtCl6 clusters, and four RuN5H15Cl clusters. In each PtCl6 cluster, Pt2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pt–Cl bond distances ranging from 2.34–2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2+ atom. In each RuN5H15Cl cluster, Ru4+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are one shorter (2.12 Å) and four longer (2.14 Å) Ru–N bond lengths. The Ru–Cl bond length is 2.32 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru4+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru4+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Ru4+ atom.
DOI: 10.17188/1700342
title: Materials Data on La2HfSe5 by Materials Project

description: La2HfSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.07–3.24 Å. Hf4+ is bonded to seven Se2- atoms to form distorted edge-sharing HfSe7 pentagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.69–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent La3+ and two equivalent Hf4+ atoms to form distorted SeLa2Hf2 trigonal pyramids that share corners with four equivalent SeLa4Hf square pyramids, corners with four SeLa4Hf trigonal bipyramids, corners with six equivalent SeLa2Hf2 trigonal pyramids, an edgeedge with one SeLa4Hf square pyramid, edges with four SeLa4Hf trigonal bipyramids, and an edgeedge with one SeLa2Hf2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SeLa4Hf trigonal bipyramids that share corners with five equivalent SeLa4Hf square pyramids, corners with five SeLa4Hf trigonal bipyramids, corners with four equivalent SeLa2Hf2 trigonal pyramids, edges with two equivalent SeLa4Hf square pyramids, edges with four equivalent SeLa4Hf trigonal bipyramids, and edges with four equivalent SeLa2Hf2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SeLa4Hf square pyramids that share corners with nine SeLa4Hf trigonal bipyramids, corners with eight equivalent SeLa2Hf2 trigonal pyramids, edges with two equivalent SeLa4Hf square pyramids, edges with three SeLa4Hf trigonal bipyramids, edges with two equivalent SeLa2Hf2 trigonal pyramids, and a faceface with one SeLa4Hf trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent La3+ and one Hf4+ atom to form distorted SeLa4Hf trigonal bipyramids that share corners with four equivalent SeLa4Hf square pyramids, corners with five SeLa4Hf trigonal bipyramids, corners with four equivalent SeLa2Hf2 trigonal pyramids, an edgeedge with one SeLa4Hf square pyramid, edges with four equivalent SeLa4Hf trigonal bipyramids, edges with four equivalent SeLa2Hf2 trigonal pyramids, and a faceface with one SeLa4Hf square pyramid.
DOI: 10.17188/1700343
title: Materials Data on NaNiO2 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: 10.17188/1700344
title: Materials Data on MoH4O5 by Materials Project

description: MoH4O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.46 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.45 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Mo6+ atoms. In the third O2- site, O2- is bonded in a distorted square co-planar geometry to four H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted square co-planar geometry to four H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mo6+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two H1+ atoms.
DOI: 10.17188/1700345
title: Materials Data on Eu2ZnCd by Materials Project

description: Eu2CdZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to four equivalent Cd and four equivalent Zn atoms. All Eu–Cd bond lengths are 3.38 Å. All Eu–Zn bond lengths are 3.38 Å. Cd is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1700346
title: Materials Data on Ba3SrO4 by Materials Project

description: Ba3SrO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six equivalent BaO6 octahedra, edges with four equivalent SrO6 octahedra, and edges with eight equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–O bond lengths are 2.77 Å. Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share corners with six equivalent SrO6 octahedra and edges with twelve equivalent BaO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–O bond lengths are 2.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ba2+ atoms to form OBa6 octahedra that share corners with six equivalent OBa6 octahedra and edges with twelve OBa4Sr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Ba bond lengths are 2.77 Å. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sr2+ atoms to form OBa4Sr2 octahedra that share corners with six equivalent OBa4Sr2 octahedra and edges with twelve OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1700347
title: Materials Data on Mn2ZnSe4 by Materials Project

description: Mn2ZnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent Se2- atoms to form MnSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent MnSe6 octahedra. All Mn–Se bond lengths are 2.58 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent MnSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–Se bond lengths are 2.48 Å. Se2- is bonded to three equivalent Mn3+ and one Zn2+ atom to form a mixture of distorted corner and edge-sharing SeMn3Zn trigonal pyramids.
DOI: 10.17188/1700348
title: Materials Data on SrEu3 by Materials Project

description: SrEu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr is bonded to twelve equivalent Eu atoms to form SrEu12 cuboctahedra that share corners with twelve equivalent SrEu12 cuboctahedra, edges with twenty-four equivalent EuSr4Eu8 cuboctahedra, faces with six equivalent SrEu12 cuboctahedra, and faces with twelve equivalent EuSr4Eu8 cuboctahedra. All Sr–Eu bond lengths are 4.06 Å. Eu is bonded to four equivalent Sr and eight equivalent Eu atoms to form EuSr4Eu8 cuboctahedra that share corners with twelve equivalent EuSr4Eu8 cuboctahedra, edges with eight equivalent SrEu12 cuboctahedra, edges with sixteen equivalent EuSr4Eu8 cuboctahedra, faces with four equivalent SrEu12 cuboctahedra, and faces with fourteen equivalent EuSr4Eu8 cuboctahedra. All Eu–Eu bond lengths are 4.06 Å.
DOI: 10.17188/1700349
title: Materials Data on RbCr(SO4)2 by Materials Project

description: RbCr(SO4)2 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent O2- atoms to form distorted RbO6 cuboctahedra that share corners with six equivalent SO4 tetrahedra and edges with six equivalent RbO6 cuboctahedra. All Rb–O bond lengths are 3.05 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent SO4 tetrahedra. All Cr–O bond lengths are 2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent RbO6 cuboctahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There is one shorter (1.46 Å) and three longer (1.50 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1700350
title: Materials Data on CoBrO by Materials Project

description: CoOBr crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two CoOBr sheets oriented in the (0, 0, 1) direction. there are four inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.74 Å. In the second Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.72 Å. In the third Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–1.99 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.74 Å. In the fourth Co3+ site, Co3+ is bonded in a 6-coordinate geometry to three O2- and three Br1- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.00 Å. There are a spread of Co–Br bond distances ranging from 2.63–2.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Co3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Co3+ atoms.
DOI: 10.17188/1700351
title: Materials Data on Rb2TaCuBr6 by Materials Project

description: Rb2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Rb–Br bond lengths are 3.78 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.65 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.70 Å. Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Ta3+, and one Cu1+ atom.
DOI: 10.5517/ccdc.csd.cc25qxrl
title: CCDC 2018030: Experimental Crystal Structure Determination

description: Related Article: Wided Hagui, Marie Cordier, Julien Boixel, Jean-François Soulé|2021|Chem.Commun.|57|1038|doi:10.1039/D0CC07307E
DOI: 10.17188/1700352
title: Materials Data on Er5Si3B by Materials Project

description: Er5BSi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to two equivalent B3- and five equivalent Si4- atoms. Both Er–B bond lengths are 2.57 Å. There are a spread of Er–Si bond distances ranging from 2.94–3.41 Å. In the second Er3+ site, Er3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ErSi6 octahedra. The corner-sharing octahedral tilt angles are 33°. All Er–Si bond lengths are 3.02 Å. B3- is bonded to six equivalent Er3+ atoms to form face-sharing BEr6 octahedra. Si4- is bonded in a 9-coordinate geometry to nine Er3+ atoms.
DOI: 10.17188/1700353
title: Materials Data on CeCuSi2Pd by Materials Project

description: CePdCuSi2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent Si4- atoms to form CeSi8 hexagonal bipyramids that share corners with eight equivalent PdSi4 tetrahedra, corners with eight equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, edges with four equivalent PdSi4 tetrahedra, edges with four equivalent CuSi4 tetrahedra, and faces with four equivalent CeSi8 hexagonal bipyramids. All Ce–Si bond lengths are 3.14 Å. Pd4+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent PdSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent CuSi4 tetrahedra. All Pd–Si bond lengths are 2.45 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent CeSi8 hexagonal bipyramids, corners with four equivalent CuSi4 tetrahedra, edges with four equivalent CeSi8 hexagonal bipyramids, and edges with four equivalent PdSi4 tetrahedra. All Cu–Si bond lengths are 2.45 Å. Si4- is bonded in a 2-coordinate geometry to four equivalent Ce3+, two equivalent Pd4+, two equivalent Cu1+, and one Si4- atom. The Si–Si bond length is 2.36 Å.
DOI: 10.17188/1700354
title: Materials Data on LiMo(PO4)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: 10.17188/1700355
title: Materials Data on Sr3W3N5 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: 10.5517/ccdc.csd.cc25vnd3
title: CCDC 2021615: Experimental Crystal Structure Determination

description: Related Article: Qing Liu, Lu Liu, Pei-Xin Li, Guo-Cong Guo|2021|Inorg.Chem.|60|560|doi:10.1021/acs.inorgchem.0c03064
DOI: 10.5517/ccdc.csd.cc25x91g
title: CCDC 2023185: Experimental Crystal Structure Determination

description: Related Article: Zhonglu You, Krunoslav Prsa, Julius Mutschler, Susan N. Herringer, Jiaqi Wang, Yingying Luo, Boyang Zheng, Silvio Decurtins, Karl W. Krämer, Oliver Waldmann, Shi-Xia Liu|2020|ACS Omega|6|483|doi:10.1021/acsomega.0c04930
DOI: 10.17188/1700357
title: Materials Data on ErWBrO4 by Materials Project

description: ErWO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to four O2- and three Br1- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.44 Å. There are two shorter (2.90 Å) and one longer (2.91 Å) Er–Br bond lengths. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to six O2- and one Br1- atom. There are a spread of Er–O bond distances ranging from 2.24–2.41 Å. The Er–Br bond length is 3.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.86 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.80–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one W6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one W6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Er3+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Er3+ atoms.
DOI: 10.5517/ccdc.csd.cc2601ny
title: CCDC 2025839: Experimental Crystal Structure Determination

description: Related Article: Abdullah Fahad A. Alshamrani, Orlando Santoro, Samuel Ounsworth, Timothy J. Prior, Graeme J. Stasiuk, Carl Redshaw|2021|Polyhedron|195|114977|doi:10.1016/j.poly.2020.114977
DOI: 10.5517/ccdc.csd.cc2601pz
title: CCDC 2025840: Experimental Crystal Structure Determination

description: Related Article: Abdullah Fahad A. Alshamrani, Orlando Santoro, Samuel Ounsworth, Timothy J. Prior, Graeme J. Stasiuk, Carl Redshaw|2021|Polyhedron|195|114977|doi:10.1016/j.poly.2020.114977
DOI: 10.17188/1700358
title: Materials Data on Ca(CoSi)2 by Materials Project

description: Ca(CoSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Ca–Si bond lengths are 3.06 Å. Co3+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.28 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Co3+, and one Si4- atom. The Si–Si bond length is 2.61 Å.