cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208512
title: Materials Data on Ca(GaO2)2 by Materials Project

description: CaGa2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Ga–O bond distances ranging from 2.00–2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ga3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Ga3+ atoms.
DOI: 10.17188/1208514
title: Materials Data on SrSi2 by Materials Project

description: SrSi2 crystallizes in the cubic P4_332 space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to eight equivalent Si atoms. There are six shorter (3.27 Å) and two longer (3.39 Å) Sr–Si bond lengths. Si is bonded in a 7-coordinate geometry to four equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.40 Å.
DOI: 10.17188/1208515
title: Materials Data on Li(PrGe3)2 by Materials Project

description: LiPr2Ge6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight Ge atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Li–Ge bond lengths. Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.08–3.39 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li and two equivalent Pr atoms.
DOI: 10.17188/1208516
title: Materials Data on Na2HgO2 by Materials Project

description: Na2HgO2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are one shorter (2.36 Å) and four longer (2.48 Å) Na–O bond lengths. Hg2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.01 Å. O2- is bonded to five equivalent Na1+ and one Hg2+ atom to form a mixture of corner and edge-sharing ONa5Hg octahedra. The corner-sharing octahedra tilt angles range from 0–17°.
DOI: 10.17188/1208517
title: Materials Data on CoSbS by Materials Project

description: CoSbS is Hausmannite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form CoSb3S3 octahedra that share corners with eight equivalent CoSb3S3 octahedra, corners with three equivalent SbCo3S tetrahedra, corners with three equivalent SCo3Sb tetrahedra, and edges with two equivalent CoSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are one shorter (2.49 Å) and two longer (2.50 Å) Co–Sb bond lengths. There are one shorter (2.28 Å) and two longer (2.35 Å) Co–S bond lengths. Sb1- is bonded to three equivalent Co3+ and one S2- atom to form SbCo3S tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SbCo3S tetrahedra, corners with seven equivalent SCo3Sb tetrahedra, and an edgeedge with one SCo3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. The Sb–S bond length is 2.58 Å. S2- is bonded to three equivalent Co3+ and one Sb1- atom to form SCo3Sb tetrahedra that share corners with three equivalent CoSb3S3 octahedra, corners with six equivalent SCo3Sb tetrahedra, corners with seven equivalent SbCo3S tetrahedra, and an edgeedge with one SbCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 72–82°.
DOI: 10.17188/1208518
title: Materials Data on YSbPt by Materials Project

description: YPtSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y3+ is bonded to four equivalent Pt2- and six equivalent Sb1- atoms to form a mixture of distorted face and corner-sharing YSb6Pt4 tetrahedra. All Y–Pt bond lengths are 2.87 Å. All Y–Sb bond lengths are 3.31 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Y3+ and four equivalent Sb1- atoms. All Pt–Sb bond lengths are 2.87 Å. Sb1- is bonded in a 10-coordinate geometry to six equivalent Y3+ and four equivalent Pt2- atoms.
DOI: 10.17188/1208519
title: Materials Data on MgSO4 by Materials Project

description: MgSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.30 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S6+ atom.
DOI: 10.17188/1208520
title: Materials Data on TbCoSi2 by Materials Project

description: TbCoSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.03–3.16 Å. Co4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.22–2.32 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Tb4+ and four equivalent Co4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Tb4+, one Co4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.43 Å.
DOI: 10.17188/1208522
title: Materials Data on K4Sn3Se8 by Materials Project

description: K4Sn3Se8 crystallizes in the orthorhombic Ccce space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.68 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.54 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form edge-sharing SnSe4 tetrahedra. There are two shorter (2.52 Å) and two longer (2.67 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four equivalent Se2- atoms to form edge-sharing SnSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to five K1+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded to two equivalent K1+ and two Sn4+ atoms to form a mixture of corner and edge-sharing SeK2Sn2 trigonal pyramids.
DOI: 10.17188/1208523
title: Materials Data on LuInCu2 by Materials Project

description: LuInCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Lu–Cu bond lengths are 2.84 Å. All Lu–In bond lengths are 3.28 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent In atoms. All Cu–In bond lengths are 2.84 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Lu and eight equivalent Cu atoms.
DOI: 10.17188/1208524
title: Materials Data on CeSF by Materials Project

description: CeSF is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to five equivalent S2- and four equivalent F1- atoms. There are one shorter (2.90 Å) and four longer (2.91 Å) Ce–S bond lengths. All Ce–F bond lengths are 2.57 Å. S2- is bonded in a 5-coordinate geometry to five equivalent Ce3+ atoms. F1- is bonded to four equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing FCe4 tetrahedra.
DOI: 10.17188/1208525
title: Materials Data on La2Zr2O7 by Materials Project

description: La2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.65 Å) La–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Zr–O bond lengths are 2.13 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent La3+ atoms to form corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Zr4+ atoms.
DOI: 10.17188/1208526
title: Materials Data on RbZnF3 by Materials Project

description: RbZnF3 is (Cubic) Perovskite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with nine RbF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with seven RbF12 cuboctahedra, and faces with seven ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Rb–F bond distances ranging from 2.97–3.13 Å. In the second Rb1+ site, Rb1+ is bonded to twelve F1- atoms to form RbF12 cuboctahedra that share corners with twelve RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, and faces with eight ZnF6 octahedra. There are six shorter (3.01 Å) and six longer (3.04 Å) Rb–F bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with three equivalent RbF12 cuboctahedra, corners with three equivalent ZnF6 octahedra, faces with seven RbF12 cuboctahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.06 Å) and three longer (2.10 Å) Zn–F bond lengths. In the second Zn2+ site, Zn2+ is bonded to six equivalent F1- atoms to form ZnF6 octahedra that share corners with six equivalent ZnF6 octahedra and faces with eight RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All Zn–F bond lengths are 2.09 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to four Rb1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted L-shaped geometry to four Rb1+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1208527
title: Materials Data on Ti2AlN by Materials Project

description: Ti2AlN is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent N atoms. All Ti–Al bond lengths are 2.84 Å. All Ti–N bond lengths are 2.09 Å. Al is bonded to six equivalent Ti and six equivalent Al atoms to form AlTi6Al6 cuboctahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, corners with six equivalent NTi6 octahedra, edges with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent NTi6 octahedra, and faces with six equivalent AlTi6Al6 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. All Al–Al bond lengths are 3.00 Å. N is bonded to six equivalent Ti atoms to form NTi6 octahedra that share corners with six equivalent AlTi6Al6 cuboctahedra, edges with six equivalent AlTi6Al6 cuboctahedra, and edges with six equivalent NTi6 octahedra.
DOI: 10.17188/1208528
title: Materials Data on AlCuS2 by Materials Project

description: CuAlS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and corners with eight equivalent AlS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. Al3+ is bonded to four equivalent S2- atoms to form AlS4 tetrahedra that share corners with four equivalent AlS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. All Al–S bond lengths are 2.28 Å. S2- is bonded to two equivalent Cu1+ and two equivalent Al3+ atoms to form corner-sharing SAl2Cu2 tetrahedra.
DOI: 10.17188/1208538
title: Materials Data on SmBRh3 by Materials Project

description: SmRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded to twelve equivalent Rh atoms to form SmRh12 cuboctahedra that share corners with twelve equivalent SmRh12 cuboctahedra, faces with six equivalent SmRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Sm–Rh bond lengths are 3.00 Å. Rh is bonded to four equivalent Sm and two equivalent B atoms to form a mixture of distorted edge, face, and corner-sharing RhSm4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.12 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent SmRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208540
title: Materials Data on SiB2Mo5 by Materials Project

description: Mo5SiB2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to three equivalent B3- and two equivalent Si4- atoms to form MoSi2B3 trigonal bipyramids that share corners with four equivalent MoSi2B4 octahedra, corners with twelve equivalent MoSi2B3 trigonal bipyramids, edges with seven equivalent MoSi2B3 trigonal bipyramids, faces with two equivalent MoSi2B4 octahedra, and a faceface with one MoSi2B3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–61°. There are two shorter (2.34 Å) and one longer (2.41 Å) Mo–B bond lengths. Both Mo–Si bond lengths are 2.58 Å. In the second Mo2+ site, Mo2+ is bonded to four equivalent B3- and two equivalent Si4- atoms to form MoSi2B4 octahedra that share corners with six equivalent MoSi2B4 octahedra, corners with sixteen equivalent MoSi2B3 trigonal bipyramids, and faces with eight equivalent MoSi2B3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–55°. All Mo–B bond lengths are 2.41 Å. Both Mo–Si bond lengths are 2.79 Å. B3- is bonded in a 9-coordinate geometry to eight Mo2+ and one B3- atom. The B–B bond length is 2.07 Å. Si4- is bonded in a 10-coordinate geometry to ten Mo2+ atoms.
DOI: 10.17188/1208541
title: Materials Data on Dy(MnSi)2 by Materials Project

description: DyMn2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent Si4- atoms. All Dy–Si bond lengths are 3.02 Å. Mn+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.36 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Mn+2.50+, and one Si4- atom. The Si–Si bond length is 2.48 Å.
DOI: 10.17188/1208542
title: Materials Data on TlAsS2 by Materials Project

description: TlAsS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.02–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Tl–S bond distances ranging from 3.00–3.47 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.37 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.23–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+ and two As3+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to three Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded to three Tl1+ and one As3+ atom to form distorted corner-sharing STl3As trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Tl1+ and one As3+ atom.
DOI: 10.17188/1208545
title: Materials Data on MnSnRh2 by Materials Project

description: Rh2MnSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.73 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sn atoms. All Rh–Sn bond lengths are 2.73 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1208546
title: Materials Data on Tb2Sn2O7 by Materials Project

description: Tb2Sn2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.52 Å) Tb–O bond lengths. Sn4+ is bonded to six equivalent O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Sn–O bond lengths are 2.08 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Tb3+ atoms to form OTb4 tetrahedra that share corners with sixteen OTb4 tetrahedra and edges with six equivalent OTb2Sn2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Tb3+ and two equivalent Sn4+ atoms to form a mixture of distorted edge and corner-sharing OTb2Sn2 tetrahedra.
DOI: 10.17188/1208547
title: Materials Data on ScCrC2 by Materials Project

description: ScCrC2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent C3- atoms to form ScC6 octahedra that share corners with six equivalent CSc3Cr3C pentagonal bipyramids and edges with six equivalent ScC6 octahedra. All Sc–C bond lengths are 2.40 Å. Cr3+ is bonded in a 6-coordinate geometry to six equivalent C3- atoms. All Cr–C bond lengths are 2.03 Å. C3- is bonded to three equivalent Sc3+, three equivalent Cr3+, and one C3- atom to form distorted CSc3Cr3C pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with nine equivalent CSc3Cr3C pentagonal bipyramids, edges with nine equivalent CSc3Cr3C pentagonal bipyramids, and a faceface with one CSc3Cr3C pentagonal bipyramid. The corner-sharing octahedral tilt angles are 52°. The C–C bond length is 1.53 Å.
DOI: 10.17188/1208548
title: Materials Data on TbSi2Ni by Materials Project

description: TbNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Tb–Si bond distances ranging from 3.03–3.12 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.27–2.33 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 12-coordinate geometry to four equivalent Tb4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Tb4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.39 Å.
DOI: 10.5517/ccdc.csd.cc21s5tv
title: CCDC 1900077: 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: 10.17188/1208549
title: Materials Data on LiSbO3 by Materials Project

description: LiSbO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with six equivalent SbO6 octahedra, edges with three equivalent SbO6 octahedra, and faces with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Li–O bond distances ranging from 1.99–2.37 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with six equivalent LiO6 pentagonal pyramids, edges with two equivalent SbO6 octahedra, and edges with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Sb5+ atoms.
DOI: 10.5517/ccdc.csd.cc21cyzc
title: CCDC 1888333: 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.cc21cys5
title: CCDC 1888327: 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: 10.17188/1208550
title: Materials Data on ZrGeS by Materials Project

description: ZrGeS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Zr is bonded in a 9-coordinate geometry to four equivalent Ge and five equivalent S atoms. All Zr–Ge bond lengths are 2.88 Å. There are four shorter (2.72 Å) and one longer (2.81 Å) Zr–S bond lengths. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.59 Å. S is bonded to five equivalent Zr atoms to form a mixture of distorted corner and edge-sharing SZr5 trigonal bipyramids.