cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194188
title: Materials Data on Zr2Cu by Materials Project

description: Zr2Cu crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Cu sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.87 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1194189
title: Materials Data on La2MoO6 by Materials Project

description: La2MoO6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.74 Å. Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Mo6+ atom. In the second O2- site, O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.
DOI: 10.17188/1194190
title: Materials Data on NaCaVO4 by Materials Project

description: NaCaVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.32 Å) and two longer (2.49 Å) Na–O bond lengths. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CaO6 octahedra. There are two shorter (2.34 Å) and four longer (2.40 Å) Ca–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.72 Å) and two longer (1.78 Å) V–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one V5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ca2+, and one V5+ atom.
DOI: 10.17188/1194191
title: Materials Data on Cr2NiO4 by Materials Project

description: NiCr2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.03 Å. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Ni–O bond lengths are 1.99 Å. O2- is bonded to three equivalent Cr3+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OCr3Ni trigonal pyramids.
DOI: 10.17188/1194192
title: Materials Data on K2MnSO4F3 by Materials Project

description: K2MnSO4F3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four O2- and four F1- atoms. There are a spread of K–O bond distances ranging from 2.74–3.25 Å. There are a spread of K–F bond distances ranging from 2.81–2.98 Å. Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with two equivalent MnO2F4 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. Both Mn–O bond lengths are 2.03 Å. There is two shorter (1.87 Å) and two longer (2.12 Å) Mn–F bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MnO2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There is two shorter (1.47 Å) and two longer (1.52 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mn3+, and one S6+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1194193
title: Materials Data on CaV2O5 by Materials Project

description: CaV2O5 crystallizes in the orthorhombic Pmmn 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 2.34–2.57 Å. V4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent V4+ atoms to form corner-sharing OCa2V2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one V4+ atom.
DOI: 10.17188/1194194
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.08 Å) and four longer (2.11 Å) Fe–O bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.06 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. All Fe–O bond lengths are 1.92 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.6084/m9.figshare.13660973
title: Data for github demo

description: The expression matrix and gene list for github demo code at https://github.com/thamnguy/l-PGC. The dataset contains peripheral blood single cell from healthy donors in dataset GSM4710729 (https://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSM4710729)
DOI: 10.17188/1194195
title: Materials Data on Ni(RhO2)2 by Materials Project

description: Ni(RhO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent RhO6 octahedra. All Rh–O bond lengths are 2.07 Å. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. All Ni–O bond lengths are 2.02 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom.
DOI: 10.17188/1194196
title: Materials Data on Li2NiO2 by Materials Project

description: Li2NiO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with six equivalent NiO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with three equivalent NiO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–57°. There is three shorter (1.91 Å) and one longer (2.07 Å) Li–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with twelve equivalent LiO4 tetrahedra, edges with six equivalent NiO6 octahedra, and edges with six equivalent LiO4 tetrahedra. All Ni–O bond lengths are 2.16 Å. O2- is bonded in a 7-coordinate geometry to four equivalent Li1+ and three equivalent Ni2+ atoms.
DOI: 10.17188/1194197
title: Materials Data on Be3Fe4Si3SO12 by Materials Project

description: Be3Fe4Si3SO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent FeSO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Fe2+ is bonded to one S2- and three equivalent O2- atoms to form distorted FeSO3 tetrahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent FeSO3 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Fe–S bond length is 2.39 Å. All Fe–O bond lengths are 2.05 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent FeSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. S2- is bonded in a tetrahedral geometry to four equivalent Fe2+ atoms. O2- is bonded in a trigonal planar geometry to one Be2+, one Fe2+, and one Si4+ atom.
DOI: 10.17188/1194230
title: Materials Data on Na3Co(NO2)6 by Materials Project

description: Na3Co(NO2)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of three cobalt molecules and one Na(NO2)2 framework. In the Na(NO2)2 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve O2- atoms to form a mixture of corner and face-sharing NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 48°. There are six shorter (2.71 Å) and six longer (2.92 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and face-sharing NaO6 octahedra. There are three shorter (2.35 Å) and three longer (2.37 Å) Na–O bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one N3+ atom.
DOI: 10.17188/1194231
title: Materials Data on V2CoO6 by Materials Project

description: CoV2O6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. Co2+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (1.97 Å) and four longer (2.21 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Co2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Co2+ atoms.
DOI: 10.17188/1194232
title: Materials Data on BaTb2NiO5 by Materials Project

description: Tb2BaNiO5 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 (2.91 Å) and eight longer (2.97 Å) Ba–O bond lengths. Tb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.44 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.90 Å) and four longer (2.21 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Tb3+, and two equivalent Ni2+ atoms to form distorted corner-sharing OBa2Tb2Ni2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent Tb3+, and one Ni2+ atom.
DOI: 10.17188/1194233
title: Materials Data on Zn(FeO2)2 by Materials Project

description: ZnFe2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Fe–O bond lengths are 2.05 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–O bond lengths are 2.00 Å. O2- is bonded to three equivalent Fe3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnFe3 trigonal pyramids.
DOI: 10.17188/1194234
title: Materials Data on Mn4Be3Si3SO12 by Materials Project

description: Be3Mn4Si3SO12 crystallizes in the cubic P-43n space group. The structure is three-dimensional. Be2+ is bonded to four equivalent O2- atoms to form BeO4 tetrahedra that share corners with four equivalent MnSO3 tetrahedra and corners with four equivalent SiO4 tetrahedra. All Be–O bond lengths are 1.65 Å. Mn2+ is bonded to one S2- and three equivalent O2- atoms to form distorted MnSO3 tetrahedra that share corners with three equivalent BeO4 tetrahedra, corners with three equivalent MnSO3 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The Mn–S bond length is 2.49 Å. All Mn–O bond lengths are 2.10 Å. Si4+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent BeO4 tetrahedra and corners with four equivalent MnSO3 tetrahedra. All Si–O bond lengths are 1.65 Å. S2- is bonded in a tetrahedral geometry to four equivalent Mn2+ atoms. O2- is bonded in a trigonal planar geometry to one Be2+, one Mn2+, and one Si4+ atom.
DOI: 10.17188/1194235
title: Materials Data on Sr2MnWO6 by Materials Project

description: Sr2MnWO6 is Orthorhombic Perovskite-derived structured and 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 2.53–2.86 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. All W–O bond lengths are 1.96 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 22–24°. There are four shorter (2.19 Å) and two longer (2.20 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one W6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one W6+, and one Mn2+ atom.
DOI: 10.17188/1194236
title: Materials Data on Yb(FeO2)2 by Materials Project

description: YbFe2O4 is Aluminum carbonitride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb2+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent FeO5 trigonal bipyramids and edges with six equivalent YbO6 octahedra. All Yb–O bond lengths are 2.32 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with three equivalent YbO6 octahedra, corners with six equivalent FeO5 trigonal bipyramids, and edges with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Fe–O bond distances ranging from 1.82–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OFe4 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. The O–Fe bond length is 1.82 Å. In the fourth O2- site, O2- is bonded to three equivalent Yb2+ and one Fe3+ atom to form distorted OYb3Fe tetrahedra that share corners with thirteen OFe4 tetrahedra and edges with three equivalent OYb3Fe tetrahedra. All O–Yb bond lengths are 2.32 Å. The O–Fe bond length is 1.82 Å.
DOI: 10.17188/1194237
title: Materials Data on Ag2MoO4 by Materials Project

description: Ag2MoO4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mo6+ is bonded to four equivalent O2- atoms to form MoO4 tetrahedra that share corners with twelve equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mo–O bond lengths are 1.81 Å. Ag1+ is bonded to six equivalent O2- atoms to form AgO6 octahedra that share corners with six equivalent MoO4 tetrahedra and edges with six equivalent AgO6 octahedra. All Ag–O bond lengths are 2.51 Å. O2- is bonded in a 4-coordinate geometry to one Mo6+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1194238
title: Materials Data on ErMnO3 by Materials Project

description: ErMnO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.62 Å. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Mn–O bond distances ranging from 1.94–2.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Er3+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Mn3+ atoms to form distorted corner-sharing OEr2Mn2 trigonal pyramids.
DOI: 10.17188/1194239
title: Materials Data on Nb3Os by Materials Project

description: Nb3Os crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Os atoms. Both Nb–Nb bond lengths are 2.59 Å. All Nb–Os bond lengths are 2.90 Å. Os is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing OsNb12 cuboctahedra.
DOI: 10.17188/1194240
title: Materials Data on K2FeO4 by Materials Project

description: K2FeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.20 Å. In the second K site, K is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.30 Å. Fe is bonded in a tetrahedral geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to five K and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to five K and one Fe atom. In the third O site, O is bonded in a distorted single-bond geometry to four K and one Fe atom.
DOI: 10.17188/1194241
title: Materials Data on Na6MnO4 by Materials Project

description: Na6MnO4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.80 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent MnO4 tetrahedra, corners with eight equivalent NaO4 trigonal pyramids, and an edgeedge with one MnO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent NaO4 trigonal pyramids and edges with three equivalent NaO4 trigonal pyramids. There are one shorter (2.05 Å) and three longer (2.09 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to seven Na1+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Mn2+ atom.
DOI: 10.17188/1194242
title: Materials Data on BaMoO3 by Materials Project

description: BaMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Ba–O bond lengths are 2.93 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1194243
title: Materials Data on SmVO4 by Materials Project

description: SmVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.50 Å) Sm–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one V5+ atom.
DOI: 10.17188/1194244
title: Materials Data on Ca2MgWO6 by Materials Project

description: Ca2MgWO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.34–2.79 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are four shorter (2.10 Å) and two longer (2.12 Å) Mg–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one W6+ atom to form distorted corner-sharing OCa2MgW tetrahedra.