cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194088
title: Materials Data on YMnO3 by Materials Project

description: YMnO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.31 Å. Mn3+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are two shorter (1.90 Å) and three longer (2.10 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Mn3+ atom to form a mixture of corner and edge-sharing OY3Mn tetrahedra.
DOI: 10.5517/ccdc.csd.cc25d54x
title: CCDC 2007688: Experimental Crystal Structure Determination

description: Related Article: Mao-Yun Lyu, Zhuliang Zhong, Vanessa Kar-Yan Lo, Henry N. C. Wong, Xiao-Shui Peng|2020|Angew.Chem.,Int.Ed.|59|19929|doi:10.1002/anie.202009255
DOI: 10.17188/1194089
title: Materials Data on K2MnV4O12 by Materials Project

description: K2V4MnO12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.19 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 1.66–1.84 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra. There are four shorter (2.15 Å) and two longer (2.22 Å) Mn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one V5+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one V5+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two V5+ atoms.
DOI: 10.5517/ccdc.csd.cc25j33y
title: CCDC 2011469: Experimental Crystal Structure Determination

description: Related Article: Rajeev C. Nishad, Arnab Rit|2020|Chem.-Eur.J.|27|594|doi:10.1002/chem.202003937
DOI: 10.5517/ccdc.csd.cc25j34z
title: CCDC 2011470: Experimental Crystal Structure Determination

description: Related Article: Rajeev C. Nishad, Arnab Rit|2020|Chem.-Eur.J.|27|594|doi:10.1002/chem.202003937
DOI: 10.5517/ccdc.csd.cc25j350
title: CCDC 2011471: Experimental Crystal Structure Determination

description: Related Article: Rajeev C. Nishad, Arnab Rit|2020|Chem.-Eur.J.|27|594|doi:10.1002/chem.202003937
DOI: 10.17188/1194090
title: Materials Data on K3NaCr2O8 by Materials Project

description: K3Na(CrO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent CrO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 2.98 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.20 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.40 Å. Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.67 Å) Cr–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Na1+, and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Cr6+ atom.
DOI: 10.5517/ccdc.csd.cc25k8qr
title: CCDC 2012604: Experimental Crystal Structure Determination

description: Related Article: Rajeev C. Nishad, Arnab Rit|2020|Chem.-Eur.J.|27|594|doi:10.1002/chem.202003937
DOI: 10.5517/ccdc.csd.cc25k8rs
title: CCDC 2012605: Experimental Crystal Structure Determination

description: Related Article: Rajeev C. Nishad, Arnab Rit|2020|Chem.-Eur.J.|27|594|doi:10.1002/chem.202003937
DOI: 10.17188/1194091
title: Materials Data on Mn(SbO2)2 by Materials Project

description: MnSb2O4 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are four shorter (2.17 Å) and two longer (2.26 Å) Mn–O bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.04 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mn2+ and two equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn2+ and one Sb3+ atom.
DOI: 10.5517/ccdc.csd.cc25m0g9
title: CCDC 2014270: Experimental Crystal Structure Determination

description: Related Article: Sergiusz Napierała, Maciej Kubicki, Violetta Patroniak, Monika Wałęsa-Chorab|2021|Electrochimica Acta|369|137656|doi:10.1016/j.electacta.2020.137656
DOI: 10.17188/1194092
title: Materials Data on K2CrO4 by Materials Project

description: K2CrO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.31 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.31 Å. Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five K1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Cr6+ atom.
DOI: 10.17188/1194093
title: Materials Data on Ba2WO3F4 by Materials Project

description: Ba2WO3F4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to three O2- and seven F1- atoms. There are a spread of Ba–O bond distances ranging from 2.89–2.95 Å. There are a spread of Ba–F bond distances ranging from 2.73–3.15 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to four O2- and six F1- atoms. There are a spread of Ba–O bond distances ranging from 2.94–3.14 Å. There are a spread of Ba–F bond distances ranging from 2.67–3.00 Å. W6+ is bonded to four O2- and two F1- atoms to form corner-sharing WO4F2 octahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of W–O bond distances ranging from 1.79–1.96 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) W–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one W6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one W6+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one W6+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one W6+ atom. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.
DOI: 10.17188/1194094
title: Materials Data on Sr6(CoO3)5 by Materials Project

description: Sr6Co5O15 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. There are three inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.89 Å) and three longer (1.96 Å) Co–O bond length. In the second Co+3.60+ site, Co+3.60+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the third Co+3.60+ site, Co+3.60+ is bonded to six equivalent O2- atoms to form distorted face-sharing CoO6 pentagonal pyramids. All Co–O bond lengths are 1.91 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Co+3.60+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.60+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and two equivalent Co+3.60+ atoms to form a mixture of distorted corner and face-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1194095
title: Materials Data on Sr2MoO4 by Materials Project

description: Sr2MoO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. Mo4+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.13 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five equivalent Sr2+ and one Mo4+ atom to form distorted OSr5Mo octahedra that share corners with seventeen OSr5Mo octahedra, edges with eight equivalent OSr5Mo octahedra, and faces with four equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–56°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mo4+ atoms to form distorted OSr4Mo2 octahedra that share corners with fourteen OSr5Mo octahedra, edges with two equivalent OSr4Mo2 octahedra, and faces with eight OSr5Mo octahedra. The corner-sharing octahedra tilt angles range from 0–56°.
DOI: 10.17188/1194096
title: Materials Data on Co(PtO2)3 by Materials Project

description: CoPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Co2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.41 Å) Co–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. In the second Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Co2+ and three Pt+3.33+ atoms to form a mixture of distorted edge and corner-sharing OCoPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Co2+ and two equivalent Pt+3.33+ atoms to form a mixture of edge and corner-sharing OCo2Pt2 tetrahedra.
DOI: 10.17188/1194097
title: Materials Data on Mg6MnO8 by Materials Project

description: Mg6MnO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.12 Å) and four longer (2.13 Å) Mg–O bond lengths. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with twelve equivalent MgO6 octahedra. All Mn–O bond lengths are 1.94 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve equivalent OMg4Mn square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Mg2+ and one Mn4+ atom to form OMg4Mn square pyramids that share corners with nine equivalent OMg4Mn square pyramids, edges with four equivalent OMg6 octahedra, and edges with four equivalent OMg4Mn square pyramids.
DOI: 10.17188/1194098
title: Materials Data on TbSi by Materials Project

description: TbSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.96–3.17 Å. Si4- is bonded in a 9-coordinate geometry to seven equivalent Tb4+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.50 Å.
DOI: 10.5517/ccdc.csd.cc25wfj1
title: CCDC 2022363: Experimental Crystal Structure Determination

description: Related Article: Egor V. Verbitskiy, Yuriy A. Kvashnin, Pavel I. Bogdanov, Margarita. V. Medvedeva, Tatyana S. Svalova, Alisa N. Kozitsina, Lubov G. Samsonova, Konstantin M. Degtyarenko, Denis V. Grigoryev, Alexander E. Kurtcevich, Ruslan M. Gadirov, Gennady L. Rusinov, Oleg N. Chupakhin, Valery N. Charushin|2021|Dyes Pigm.|187|109124|doi:10.1016/j.dyepig.2020.109124
DOI: 10.5517/ccdc.csd.cc25ytts
title: CCDC 2024666: Experimental Crystal Structure Determination

description: Related Article: Mark R.J. Elsegood, Christopher R. Miles, Simon J. Sharp, Martin B. Smith, Mehmet Karakus|2021|J.Organomet.Chem.|935|121668|doi:10.1016/j.jorganchem.2020.121668
DOI: 10.17188/1194099
title: Materials Data on ErCrO4 by Materials Project

description: ErCrO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.30 Å) and four longer (2.42 Å) Er–O bond lengths. Cr5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Cr–O bond lengths are 1.72 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Er3+ and one Cr5+ atom.
DOI: 10.5517/ccdc.csd.cc25ytvt
title: CCDC 2024667: Experimental Crystal Structure Determination

description: Related Article: Mark R.J. Elsegood, Christopher R. Miles, Simon J. Sharp, Martin B. Smith, Mehmet Karakus|2021|J.Organomet.Chem.|935|121668|doi:10.1016/j.jorganchem.2020.121668
DOI: 10.5517/ccdc.csd.cc25ytwv
title: CCDC 2024668: Experimental Crystal Structure Determination

description: Related Article: Mark R.J. Elsegood, Christopher R. Miles, Simon J. Sharp, Martin B. Smith, Mehmet Karakus|2021|J.Organomet.Chem.|935|121668|doi:10.1016/j.jorganchem.2020.121668
DOI: 10.17188/1194100
title: Materials Data on BaNiO3 by Materials Project

description: BaNiO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent NiO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.87–3.09 Å. Ni4+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent NiO6 octahedra. All Ni–O bond lengths are 1.89 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Ni4+ atoms.
DOI: 10.5517/ccdc.csd.cc25ytxw
title: CCDC 2024669: Experimental Crystal Structure Determination

description: Related Article: Mark R.J. Elsegood, Christopher R. Miles, Simon J. Sharp, Martin B. Smith, Mehmet Karakus|2021|J.Organomet.Chem.|935|121668|doi:10.1016/j.jorganchem.2020.121668
DOI: 10.17188/1194101
title: Materials Data on YNiO3 by Materials Project

description: YNiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.63 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.93–1.99 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Ni–O bond distances ranging from 1.99–2.05 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two Ni3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two Ni3+ atoms. In the third O2- site, O2- is bonded to two equivalent Y3+ and two Ni3+ atoms to form distorted corner-sharing OY2Ni2 trigonal pyramids.
DOI: 10.17188/1194102
title: Materials Data on VSb2O5 by Materials Project

description: VOSb2O4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent V4+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.5517/ccdc.csd.cc26cd55
title: CCDC 2036736: Experimental Crystal Structure Determination

description: Related Article: Xin Zheng, Jingwei Wang, Duoduo Xiao, Huan Chen, Zhenghuan Lin, Qidan Ling|2021|Dyes Pigm.|187|109113|doi:10.1016/j.dyepig.2020.109113
DOI: 10.17188/1194103
title: Materials Data on BaLaMn2O6 by Materials Project

description: BaLaMn2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.93 Å) Ba–O bond lengths. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. There are eight shorter (2.68 Å) and four longer (2.80 Å) La–O bond lengths. Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Mn–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Mn+3.50+ atoms. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Mn+3.50+ atoms to form a mixture of distorted corner and edge-sharing OBa4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Mn+3.50+ atoms.
DOI: 10.5517/ccdc.csd.cc26cd66
title: CCDC 2036737: Experimental Crystal Structure Determination

description: Related Article: Xin Zheng, Jingwei Wang, Duoduo Xiao, Huan Chen, Zhenghuan Lin, Qidan Ling|2021|Dyes Pigm.|187|109113|doi:10.1016/j.dyepig.2020.109113
DOI: 10.17188/1194104
title: Materials Data on Sr2Mn3(SbO)2 by Materials Project

description: Sr2Mn3(SbO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to four equivalent Sb3- and four equivalent O2- atoms. All Sr–Sb bond lengths are 3.51 Å. All Sr–O bond lengths are 2.71 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two equivalent Sb3- and four equivalent O2- atoms. Both Mn–Sb bond lengths are 3.31 Å. All Mn–O bond lengths are 2.17 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb3- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.84 Å. Sb3- is bonded in a 9-coordinate geometry to four equivalent Sr2+ and five Mn2+ atoms. O2- is bonded to four equivalent Sr2+ and two equivalent Mn2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1194132
title: Materials Data on BaSm2CoO5 by Materials Project

description: BaSm2CoO5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (2.97 Å) and eight longer (3.01 Å) Ba–O bond lengths. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.33–2.48 Å. Co2+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.91 Å) and four longer (2.27 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Sm3+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms.