cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1719401
title: Materials Data on Na22S10Cl3O40 by Materials Project

description: Na22S10O40Cl3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.45–2.94 Å. The Na–Cl bond length is 2.74 Å. In the second Na site, Na is bonded to four O atoms to form NaO4 trigonal pyramids that share corners with three equivalent NaClO5 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 84°. There are three shorter (2.27 Å) and one longer (2.30 Å) Na–O bond lengths. In the third Na site, Na is bonded to five O and one Cl atom to form NaClO5 octahedra that share corners with three equivalent NaClO5 octahedra, corners with five SO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, and edges with two equivalent NaClO5 octahedra. The corner-sharing octahedra tilt angles range from 18–89°. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. The Na–Cl bond length is 2.83 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaClO5 octahedra and a cornercorner with one NaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with six equivalent NaClO5 octahedra and corners with two equivalent NaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–65°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the second O site, O is bonded in a linear geometry to one Na and one S atom. In the third O site, O is bonded to three Na and one S atom to form distorted ONa3S trigonal pyramids that share corners with two equivalent ClNa6 octahedra, corners with two equivalent ONa3S trigonal pyramids, and an edgeedge with one ONa3S trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–80°. In the fourth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. Cl is bonded to six Na atoms to form ClNa6 octahedra that share corners with eight equivalent ONa3S trigonal pyramids.
DOI: 10.17188/1719402
title: Materials Data on CsB2P2HO9 by Materials Project

description: CsB2P2HO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to one H1+ and twelve O2- atoms. The Cs–H bond length is 3.24 Å. There are a spread of Cs–O bond distances ranging from 3.19–3.61 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three BO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a linear geometry to one Cs1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one B3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one B3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one B3+, and one P5+ atom.
DOI: 10.17188/1719403
title: Materials Data on LiMnCrO4 by Materials Project

description: LiCrMnO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are two shorter (1.96 Å) and two longer (2.05 Å) Li–O bond lengths. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.02 Å) and two longer (2.04 Å) Cr–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four equivalent CrO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr5+, and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr5+, and one Mn2+ atom to form a mixture of distorted edge and corner-sharing OLiMnCr2 trigonal pyramids.
DOI: 10.5517/ccdc.csd.cc23csv4
title: CCDC 1947756: Experimental Crystal Structure Determination

description: Related Article: Sheng Zhang, Jiamin Tang, Jin Zhang, Fang Xu, Sanping Chen, Dengwei Hu, Bing Yin, Jiangwei Zhang|2021|Inorg.Chem.|60|816|doi:10.1021/acs.inorgchem.0c02863
DOI: 10.17188/1719405
title: Materials Data on K3Hf by Materials Project

description: K3Hf is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to four equivalent K and four equivalent Hf atoms to form a mixture of distorted face, edge, and corner-sharing KK4Hf4 tetrahedra. All K–K bond lengths are 3.98 Å. All K–Hf bond lengths are 3.98 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms. Hf is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.5517/ccdc.csd.cc25hm9m
title: CCDC 2011010: Experimental Crystal Structure Determination

description: Related Article: Chunyu Feng, Shengmei Zhou, Danbo Wang, Yingjie Zhao, Shaofeng Liu, Zhibo Li, Pierre Braunstein|2020|Organometallics|40|184|doi:10.1021/acs.organomet.0c00683
DOI: 10.17188/1719406
title: Materials Data on Pr3MoO7 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.cc25mmhy
title: CCDC 2014860: Experimental Crystal Structure Determination

description: Related Article: Chunyu Feng, Shengmei Zhou, Danbo Wang, Yingjie Zhao, Shaofeng Liu, Zhibo Li, Pierre Braunstein|2020|Organometallics|40|184|doi:10.1021/acs.organomet.0c00683
DOI: 10.5517/ccdc.csd.cc25mmjz
title: CCDC 2014861: Experimental Crystal Structure Determination

description: Related Article: Chunyu Feng, Shengmei Zhou, Danbo Wang, Yingjie Zhao, Shaofeng Liu, Zhibo Li, Pierre Braunstein|2020|Organometallics|40|184|doi:10.1021/acs.organomet.0c00683
DOI: 10.17188/1719407
title: Materials Data on B2RuW by Materials Project

description: WRuB2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. W2+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of W–B bond distances ranging from 2.33–2.50 Å. Ru4+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ru–B bond distances ranging from 2.29–2.62 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent W2+, three equivalent Ru4+, and two equivalent B3- atoms. Both B–B bond lengths are 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent W2+, four equivalent Ru4+, and two equivalent B3- atoms.
DOI: 10.17188/1719408
title: Materials Data on SbCNCl8 by Materials Project

description: CNCl2SbCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight carbonimidic dichloride molecules and eight SbCl6 clusters. In each SbCl6 cluster, Sb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.42 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1719409
title: Materials Data on Zn2Cl5O2 by Materials Project

description: Zn2Cl5O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two oxygen molecules and one Zn2Cl5 framework. In the Zn2Cl5 framework, there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.24–2.32 Å. In the second Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are one shorter (2.24 Å) and three longer (2.31 Å) Zn–Cl bond lengths. In the third Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.23–2.32 Å. In the fourth Zn site, Zn is bonded to four Cl atoms to form corner-sharing ZnCl4 tetrahedra. There are a spread of Zn–Cl bond distances ranging from 2.24–2.32 Å. There are ten inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the second Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the third Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fourth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Zn atom. In the ninth Cl site, Cl is bonded in a water-like geometry to two Zn atoms. In the tenth Cl site, Cl is bonded in a water-like geometry to two Zn atoms.
DOI: 10.17188/1719410
title: Materials Data on Y(Fe5Re)2 by Materials Project

description: Y(ReFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to two equivalent Re and eighteen Fe atoms. Both Y–Re bond lengths are 3.06 Å. There are a spread of Y–Fe bond distances ranging from 3.01–3.24 Å. Re is bonded in a 10-coordinate geometry to one Y, one Re, and twelve Fe atoms. The Re–Re bond length is 2.45 Å. There are a spread of Re–Fe bond distances ranging from 2.60–2.91 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, two equivalent Re, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Fe8Re2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.46–2.71 Å. In the second Fe site, Fe is bonded to two equivalent Y, two equivalent Re, and eight Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeY2Fe8Re2 cuboctahedra. There are four shorter (2.44 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y, two equivalent Re, and eight Fe atoms to form a mixture of edge, face, and corner-sharing FeY2Fe8Re2 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.62 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Y, four equivalent Re, and nine Fe atoms. The Fe–Fe bond length is 2.39 Å.
DOI: 10.17188/1719411
title: Materials Data on LiCoCO4 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: 10.17188/1719412
title: Materials Data on La4FeSe6O 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.cc25z2w4
title: CCDC 2024916: Experimental Crystal Structure Determination

description: Related Article: Sheng Zhang, Jiamin Tang, Jin Zhang, Fang Xu, Sanping Chen, Dengwei Hu, Bing Yin, Jiangwei Zhang|2021|Inorg.Chem.|60|816|doi:10.1021/acs.inorgchem.0c02863
DOI: 10.5517/ccdc.csd.cc26561n
title: CCDC 2030780: Experimental Crystal Structure Determination

description: Related Article: Xiao-Fan Jiang, Song-De Han, A-Ni Wang, Jie Pan, Guo-Ming Wang|2020|Chem.-Eur.J.|27|1410|doi:10.1002/chem.202004411
DOI: 10.17188/1719413
title: Materials Data on Ca3V3(CuO6)2 by Materials Project

description: Ca3V3(CuO6)2 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.44 Å) and four longer (2.52 Å) Ca–O bond lengths. V5+ is bonded to four equivalent O2- atoms to form VO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All V–O bond lengths are 1.76 Å. Cu+1.50+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent VO4 tetrahedra. All Cu–O bond lengths are 2.14 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one V5+, and one Cu+1.50+ atom.
DOI: 10.5517/ccdc.csd.cc26562p
title: CCDC 2030781: Experimental Crystal Structure Determination

description: Related Article: Xiao-Fan Jiang, Song-De Han, A-Ni Wang, Jie Pan, Guo-Ming Wang|2020|Chem.-Eur.J.|27|1410|doi:10.1002/chem.202004411
DOI: 10.17188/1719414
title: Materials Data on Na3CoN2 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.cc26htg0
title: CCDC 2040992: Experimental Crystal Structure Determination

description: Related Article: Thi Hong Hai Le, Thi Ngoc Vinh Nguyen, Tuan Cuong Ngo, Van Co Le, Thi Yen Hang Bui, Thi Da Tran, Huu Dinh Nguyen, Luc Van Meervelt|2020|J.Fluorescence|31|195|doi:10.1007/s10895-020-02648-2
DOI: 10.5517/ccdc.csd.cc26hth1
title: CCDC 2040993: Experimental Crystal Structure Determination

description: Related Article: Thi Hong Hai Le, Thi Ngoc Vinh Nguyen, Tuan Cuong Ngo, Van Co Le, Thi Yen Hang Bui, Thi Da Tran, Huu Dinh Nguyen, Luc Van Meervelt|2020|J.Fluorescence|31|195|doi:10.1007/s10895-020-02648-2
DOI: 10.5517/ccdc.csd.cc26htj2
title: CCDC 2040994: Experimental Crystal Structure Determination

description: Related Article: Thi Hong Hai Le, Thi Ngoc Vinh Nguyen, Tuan Cuong Ngo, Van Co Le, Thi Yen Hang Bui, Thi Da Tran, Huu Dinh Nguyen, Luc Van Meervelt|2020|J.Fluorescence|31|195|doi:10.1007/s10895-020-02648-2
DOI: 10.17188/1719415
title: Materials Data on BaYb2Si3O10 by Materials Project

description: BaYb2Si3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.16 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent YbO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.39 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YbO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–55°. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent YbO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Yb3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Yb3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Yb3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Yb3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Si4+ atom.
DOI: 10.17188/1719416
title: Materials Data on TmH2ClO2 by Materials Project

description: TmH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one TmH2O2Cl sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Tm–O bond distances ranging from 2.30–2.38 Å. Both Tm–Cl bond lengths are 2.81 Å. There are two 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Tm3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Tm3+ atoms.
DOI: 10.17188/1719417
title: Materials Data on Mg8(MnN3)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: 10.17188/1719418
title: Materials Data on HoInCo2 by Materials Project

description: HoCo2In crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ho is bonded in a 3-coordinate geometry to seven Co and six equivalent In atoms. There are a spread of Ho–Co bond distances ranging from 2.64–3.09 Å. There are four shorter (3.25 Å) and two longer (3.32 Å) Ho–In bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ho, six Co, and two equivalent In atoms to form a mixture of corner, edge, and face-sharing CoHo4In2Co6 cuboctahedra. There are four shorter (2.47 Å) and two longer (2.50 Å) Co–Co bond lengths. Both Co–In bond lengths are 2.77 Å. In the second Co site, Co is bonded in a 3-coordinate geometry to three equivalent Ho, four equivalent Co, and two equivalent In atoms. Both Co–In bond lengths are 2.70 Å. In is bonded in a 12-coordinate geometry to six equivalent Ho, four Co, and two equivalent In atoms. Both In–In bond lengths are 3.28 Å.
DOI: 10.17188/1719419
title: Materials Data on DyGa3 by Materials Project

description: DyGa3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Ga atoms to form a mixture of distorted face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.01–3.12 Å. In the second Dy site, Dy is bonded to twelve Ga atoms to form a mixture of face and corner-sharing DyGa12 cuboctahedra. There are a spread of Dy–Ga bond distances ranging from 3.00–3.11 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to four Dy and eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.86–3.12 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to four Dy and six Ga atoms. There are two shorter (2.70 Å) and two longer (2.82 Å) Ga–Ga bond lengths.
DOI: 10.17188/1719420
title: Materials Data on Sr2Sn(HO)8 by Materials Project

description: Sr2Sn(OH)8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.79 Å. Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.09 Å) and four longer (2.10 Å) Sn–O bond lengths. There are four 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Sr2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Sn4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Sn4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+, one Sn4+, and one H1+ atom.