cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273963
title: Materials Data on Er2Fe14C by Materials Project

description: Er2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Er–Fe bond distances ranging from 2.99–3.35 Å. The Er–C bond length is 2.81 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to sixteen Fe atoms. There are a spread of Er–Fe bond distances ranging from 2.95–3.23 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four Er and eight Fe atoms to form distorted FeEr4Fe8 cuboctahedra that share corners with twenty FeEr4Fe8 cuboctahedra and faces with twelve FeEr2Fe10 cuboctahedra. There are four shorter (2.41 Å) and four longer (2.47 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded in a single-bond geometry to two Er, seven Fe, and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.46–2.73 Å. The Fe–C bond length is 1.98 Å. In the third Fe site, Fe is bonded to two Er and ten Fe atoms to form distorted FeEr2Fe10 cuboctahedra that share corners with ten FeEr4Fe8 cuboctahedra, edges with two FeEr2Fe10 cuboctahedra, and faces with eleven FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.61 Å. In the fourth Fe site, Fe is bonded in a water-like geometry to two equivalent Er, four Fe, and two equivalent C atoms. There are two shorter (2.51 Å) and two longer (2.78 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fifth Fe site, Fe is bonded to three Er and nine Fe atoms to form distorted FeEr3Fe9 cuboctahedra that share corners with fourteen FeEr4Fe8 cuboctahedra, edges with three FeEr2Fe10 cuboctahedra, and faces with twelve FeEr4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.74 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to two Er and twelve Fe atoms. C is bonded in a 6-coordinate geometry to one Er and six Fe atoms.
DOI: 10.17188/1273964
title: Materials Data on CrBr2 by Materials Project

description: CrBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrBr2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six equivalent Br1- atoms to form edge-sharing CrBr6 octahedra. There are four shorter (2.55 Å) and two longer (3.20 Å) Cr–Br bond lengths. Br1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms.
DOI: 10.17188/1273965
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.73–2.98 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to five equivalent Mg and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.64 Å.
DOI: 10.17188/1273966
title: Materials Data on Rb2LiDyBr6 by Materials Project

description: Rb2LiDyBr6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with twelve equivalent RbBr12 cuboctahedra, faces with six equivalent RbBr12 cuboctahedra, faces with four equivalent LiBr6 octahedra, and faces with four equivalent DyBr6 octahedra. There are four shorter (3.91 Å) and eight longer (3.92 Å) Rb–Br bond lengths. Li1+ is bonded to six Br1- atoms to form LiBr6 octahedra that share corners with six equivalent DyBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.74 Å) and two longer (2.77 Å) Li–Br bond lengths. Dy3+ is bonded to six Br1- atoms to form DyBr6 octahedra that share corners with six equivalent LiBr6 octahedra and faces with eight equivalent RbBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Br bond lengths are 2.79 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one Dy3+ atom. In the second Br1- site, Br1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Li1+, and one Dy3+ atom.
DOI: 10.17188/1273968
title: Materials Data on Pr by Materials Project

description: Pr is Copper-like structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Pr is bonded to twelve equivalent Pr atoms to form a mixture of corner, edge, and face-sharing PrPr12 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.67–3.79 Å.
DOI: 10.17188/1273969
title: Materials Data on VFeSb by Materials Project

description: FeVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Sb atoms. All V–Fe bond lengths are 2.51 Å. All V–Sb bond lengths are 2.89 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.51 Å. Sb is bonded in a 10-coordinate geometry to six equivalent V and four equivalent Fe atoms.
DOI: 10.17188/1273970
title: Materials Data on TaPt3 by Materials Project

description: TaPt3 is beta Cu3Ti-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six PtTa4Pt cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, edges with seven TaPt12 cuboctahedra, faces with two equivalent PtTa4Pt8 cuboctahedra, and faces with five TaPt12 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.77–2.87 Å. In the second Ta site, Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with three TaPt12 cuboctahedra, corners with six equivalent PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight equivalent PtTa4Pt8 cuboctahedra, faces with five TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.76–2.86 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted see-saw-like geometry to four Ta and two equivalent Pt atoms. Both Pt–Pt bond lengths are 2.87 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four Ta and six equivalent Pt atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.85 Å. In the third Pt site, Pt is bonded to four Ta and one Pt atom to form distorted PtTa4Pt cuboctahedra that share corners with four TaPt12 cuboctahedra, corners with fifteen PtTa4Pt cuboctahedra, and edges with eight PtTa4Pt cuboctahedra. The Pt–Pt bond length is 2.82 Å. In the fourth Pt site, Pt is bonded to four Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with thirteen PtTa4Pt cuboctahedra, edges with seven TaPt12 cuboctahedra, edges with eight PtTa4Pt cuboctahedra, faces with four TaPt12 cuboctahedra, and faces with six equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.79–2.82 Å.
DOI: 10.17188/1273971
title: Materials Data on Ba12Na15Li8N6 by Materials Project

description: Na15Li8Ba12N6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to five Na and five Ba atoms. There are a spread of Na–Na bond distances ranging from 3.60–3.84 Å. There are a spread of Na–Ba bond distances ranging from 4.24–4.41 Å. In the second Na site, Na is bonded in a 11-coordinate geometry to five Na and six Ba atoms. There are a spread of Na–Na bond distances ranging from 3.75–3.87 Å. There are a spread of Na–Ba bond distances ranging from 4.16–4.45 Å. In the third Na site, Na is bonded in a distorted q6 geometry to six Na and three equivalent Ba atoms. All Na–Ba bond lengths are 4.32 Å. In the fourth Na site, Na is bonded to six equivalent Na and six equivalent Ba atoms to form NaBa6Na6 cuboctahedra that share corners with six equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 43°. All Na–Ba bond lengths are 4.33 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three equivalent N atoms. All Li–N bond lengths are 2.10 Å. In the second Li site, Li is bonded in a bent 150 degrees geometry to two equivalent N atoms. Both Li–N bond lengths are 2.04 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in an L-shaped geometry to five Na and two equivalent N atoms. Both Ba–N bond lengths are 2.73 Å. In the second Ba site, Ba is bonded in a single-bond geometry to eight Na and one N atom. The Ba–N bond length is 2.50 Å. N is bonded to three Li and three Ba atoms to form distorted NBa3Li3 octahedra that share a cornercorner with one NaBa6Na6 cuboctahedra, corners with two equivalent NBa3Li3 octahedra, and edges with two equivalent NBa3Li3 octahedra. The corner-sharing octahedral tilt angles are 41°.
DOI: 10.17188/1273972
title: Materials Data on RbCu2Br3 by Materials Project

description: RbCu2Br3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.52–3.79 Å. Cu1+ is bonded to four Br1- atoms to form a mixture of corner and edge-sharing CuBr4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.59 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and four equivalent Cu1+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1273973
title: Materials Data on Ba9Sm6Cl34 by Materials Project

description: Ba9Sm6Cl34 crystallizes in the tetragonal I4/m 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 ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.58 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Ba–Cl bond lengths are 3.15 Å. There are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. All Sm–Cl bond lengths are 2.87 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.92 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Ba2+ and one Sm+2.67+ atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sm+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing ClBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Sm+2.67+ atom to form a mixture of distorted edge and corner-sharing ClBa3Sm tetrahedra. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Sm+2.67+ atoms to form a mixture of edge and corner-sharing ClBa2Sm2 tetrahedra.
DOI: 10.17188/1273974
title: Materials Data on Mn2Fe(CN)6 by Materials Project

description: Mn2Fe(CN)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent N3- atoms to form edge-sharing MnN6 octahedra. All Mn–N bond lengths are 2.25 Å. Fe3+ is bonded in a distorted octahedral geometry to six equivalent C+1.83+ atoms. All Fe–C bond lengths are 1.86 Å. C+1.83+ is bonded in a distorted single-bond geometry to one Fe3+ and one N3- atom. The C–N bond length is 1.19 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one C+1.83+ atom.
DOI: 10.17188/1273975
title: Materials Data on Cs2LiYCl6 by Materials Project

description: Cs2LiYCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent YCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent YCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.66 Å. Y3+ is bonded to six equivalent Cl1- atoms to form YCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Cl bond lengths are 2.65 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Y3+ atom.
DOI: 10.17188/1273976
title: Materials Data on Ti3Ni4 by Materials Project

description: Ni4Ti3 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to nine Ni atoms. There are a spread of Ti–Ni bond distances ranging from 2.44–2.72 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six equivalent Ti and eight Ni atoms. There are two shorter (2.52 Å) and six longer (2.92 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Ti and two equivalent Ni atoms. In the third Ni site, Ni is bonded in a 7-coordinate geometry to seven equivalent Ti and one Ni atom.
DOI: 10.17188/1273977
title: Materials Data on Sr2C(NCl)2 by Materials Project

description: Sr2C(NCl)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent Cl1- atoms. There are two shorter (2.63 Å) and one longer (2.65 Å) Sr–N bond lengths. There are two shorter (3.04 Å) and two longer (3.05 Å) Sr–Cl bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded to three equivalent Sr2+ and one C4+ atom to form distorted NSr3C tetrahedra that share corners with three equivalent NSr3C tetrahedra, corners with ten equivalent ClSr4 tetrahedra, an edgeedge with one ClSr4 tetrahedra, and edges with two equivalent NSr3C tetrahedra. Cl1- is bonded to four equivalent Sr2+ atoms to form ClSr4 tetrahedra that share corners with six equivalent ClSr4 tetrahedra, corners with ten equivalent NSr3C tetrahedra, an edgeedge with one NSr3C tetrahedra, and edges with three equivalent ClSr4 tetrahedra.
DOI: 10.17188/1273978
title: Materials Data on K(CuSe)2 by Materials Project

description: K(CuSe)2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. All K–Se bond lengths are 3.43 Å. Cu+1.50+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing CuSe4 tetrahedra. All Cu–Se bond lengths are 2.47 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent K1+ and four equivalent Cu+1.50+ atoms.
DOI: 10.17188/1273979
title: Materials Data on Ba2Li3NbN4 by Materials Project

description: Li3Ba2NbN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.13 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.99 Å. There are two shorter (2.24 Å) and two longer (2.39 Å) Li–N bond lengths. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.82–3.41 Å. Nb5+ is bonded in a tetrahedral geometry to four N3- atoms. All Nb–N bond lengths are 1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Nb5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Nb5+ atom.
DOI: 10.17188/1273980
title: Materials Data on MoPCl5O3 (SG:14) 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: 10.17188/1273981
title: Materials Data on Ce2Ge4Pt7 by Materials Project

description: Ce2Pt7Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.22–3.71 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.08–3.28 Å. There are seven inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three Ge2+ atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.61 Å. In the fourth Pt2- site, Pt2- is bonded to three equivalent Ce3+ and four Ge2+ atoms to form a mixture of distorted face and edge-sharing PtCe3Ge4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.59 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two Ce3+ and three Ge2+ atoms. There are one shorter (2.46 Å) and two longer (2.66 Å) Pt–Ge bond lengths. In the sixth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.81 Å. In the seventh Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three Ce3+ and three Ge2+ atoms. There are one shorter (2.45 Å) and two longer (2.58 Å) Pt–Ge bond lengths. There are four inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Ge2+ site, Ge2+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fourth Ge2+ site, Ge2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.
DOI: 10.17188/1273982
title: Materials Data on Ba3BiN by Materials Project

description: BiNBa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to four equivalent Bi and two equivalent N atoms. There are two shorter (3.89 Å) and two longer (4.15 Å) Ba–Bi bond lengths. Both Ba–N bond lengths are 2.72 Å. Bi is bonded to twelve equivalent Ba atoms to form BiBa12 cuboctahedra that share corners with six equivalent BiBa12 cuboctahedra, corners with six equivalent NBa6 octahedra, faces with eight equivalent BiBa12 cuboctahedra, and faces with six equivalent NBa6 octahedra. The corner-sharing octahedral tilt angles are 16°. N is bonded to six equivalent Ba atoms to form NBa6 octahedra that share corners with six equivalent BiBa12 cuboctahedra, faces with six equivalent BiBa12 cuboctahedra, and faces with two equivalent NBa6 octahedra.
DOI: 10.17188/1273983
title: Materials Data on Na2Te3Mo3O16 (SG:5) 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: 10.17188/1273984
title: Materials Data on Ho3(AgSn)4 by Materials Project

description: Ho3(AgSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Ag and six Sn atoms. There are four shorter (3.27 Å) and two longer (3.41 Å) Ho–Ag bond lengths. All Ho–Sn bond lengths are 3.33 Å. In the second Ho site, Ho is bonded to eight equivalent Ag and six Sn atoms to form distorted face-sharing HoAg8Sn6 octahedra. All Ho–Ag bond lengths are 3.78 Å. There are four shorter (3.20 Å) and two longer (3.29 Å) Ho–Sn bond lengths. Ag is bonded in a 12-coordinate geometry to five Ho, three equivalent Ag, and four Sn atoms. There are one shorter (2.93 Å) and two longer (3.39 Å) Ag–Ag bond lengths. There are a spread of Ag–Sn bond distances ranging from 2.74–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ho, two equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Ho and six equivalent Ag atoms.
DOI: 10.17188/1273985
title: Materials Data on VCdClO3 (SG:62) 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: 10.17188/1273986
title: Materials Data on Na2VOF4 (SG:15) 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