cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725213
title: Materials Data on Ba4Cu3Si20 by Materials Project

description: Ba4Cu3Si20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to twenty Si+0.80- atoms. There are eight shorter (3.30 Å) and twelve longer (3.45 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.80- atoms. All Ba–Si bond lengths are 3.47 Å. Cu+2.67+ is bonded in a tetrahedral geometry to four equivalent Si+0.80- atoms. All Cu–Si bond lengths are 2.38 Å. There are two inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 8-coordinate geometry to one Ba2+ and four Si+0.80- atoms. There are one shorter (2.38 Å) and three longer (2.41 Å) Si–Si bond lengths. In the second Si+0.80- site, Si+0.80- is bonded in a 7-coordinate geometry to three Ba2+, one Cu+2.67+, and three Si+0.80- atoms. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1725214
title: Materials Data on Li3Lu3(TeO6)2 by Materials Project

description: Li3Lu3Te2O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–O bond lengths are 1.88 Å. Lu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.32 Å) and four longer (2.42 Å) Lu–O bond lengths. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent LiO4 tetrahedra. All Te–O bond lengths are 1.95 Å. O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Lu3+, and one Te6+ atom.
DOI: 10.17188/1725215
title: Materials Data on CsBrF4 by Materials Project

description: CsBrF4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Cs–F bond distances ranging from 3.01–3.58 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four equivalent F atoms. All Br–F bond lengths are 1.94 Å. In the second Br site, Br is bonded in a square co-planar geometry to four F atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Br–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to two equivalent Cs and one Br atom. In the second F site, F is bonded in a 2-coordinate geometry to three equivalent Cs and one Br atom. In the third F site, F is bonded in a distorted single-bond geometry to four equivalent Cs and one Br atom.
DOI: 10.17188/1725216
title: Materials Data on Y5BiPt2 by Materials Project

description: Y5Pt2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pt and two equivalent Bi atoms to form distorted corner-sharing YBi2Pt4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. All Y–Pt bond lengths are 3.03 Å. Both Y–Bi bond lengths are 3.49 Å. In the second Y site, Y is bonded in a 5-coordinate geometry to three equivalent Pt and two equivalent Bi atoms. There are one shorter (2.96 Å) and two longer (2.99 Å) Y–Pt bond lengths. Both Y–Bi bond lengths are 3.35 Å. Pt is bonded in a 8-coordinate geometry to eight Y atoms. Bi is bonded in a 10-coordinate geometry to ten Y atoms.
DOI: 10.17188/1725217
title: Materials Data on Y2CuGe6 by Materials Project

description: Y2CuGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.14 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to four equivalent Cu and ten Ge atoms. All Y–Cu bond lengths are 3.11 Å. There are a spread of Y–Ge bond distances ranging from 3.11–3.36 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Cu–Ge bond distances ranging from 2.32–2.42 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms. There are one shorter (2.48 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.53 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Cu, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. The Ge–Ge bond length is 2.48 Å. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Y, two equivalent Cu, and five Ge atoms.
DOI: 10.17188/1725218
title: Materials Data on K4In8Ge15 by Materials Project

description: K4In8Ge15 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All K–In bond lengths are 3.52 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight equivalent Ge atoms. All K–Ge bond lengths are 3.73 Å. In is bonded in a 5-coordinate geometry to one K, one In, and three equivalent Ge atoms. The In–In bond length is 2.81 Å. All In–Ge bond lengths are 2.70 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four equivalent Ge atoms. All Ge–Ge bond lengths are 2.57 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent K, two equivalent In, and two Ge atoms. The Ge–Ge bond length is 2.57 Å.
DOI: 10.17188/1725220
title: Materials Data on K2MnH4(SO5)2 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: 10.17188/1725221
title: Materials Data on CaFeClO2 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: 10.17188/1725223
title: Materials Data on La2Zn(SeO)2 by Materials Project

description: (LaO)2ZnSe2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two LaO sheets oriented in the (1, 0, 0) direction and two ZnSe2 sheets oriented in the (1, 0, 0) direction. In each LaO sheet, there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.38 Å) and two longer (2.39 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.38 Å) and two longer (2.40 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In each ZnSe2 sheet, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Zn2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Zn2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Zn2+ atoms.
DOI: 10.17188/1725224
title: Materials Data on LiMnF3 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: 10.17188/1725225
title: Materials Data on HfNiGe by Materials Project

description: HfNiGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to six equivalent Ni and five equivalent Ge atoms. There are a spread of Hf–Ni bond distances ranging from 2.85–3.08 Å. There are a spread of Hf–Ge bond distances ranging from 2.73–2.78 Å. Ni is bonded in a 12-coordinate geometry to six equivalent Hf, two equivalent Ni, and four equivalent Ge atoms. Both Ni–Ni bond lengths are 2.84 Å. There are a spread of Ni–Ge bond distances ranging from 2.40–2.48 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Ni atoms.
DOI: 10.17188/1725226
title: Materials Data on LuMgGa by Materials Project

description: MgLuGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Ga atoms to form a mixture of distorted corner and edge-sharing MgGa4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.80 Å) Mg–Ga bond lengths. Lu is bonded in a 5-coordinate geometry to five Ga atoms. There are one shorter (3.04 Å) and four longer (3.06 Å) Lu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Lu atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1725227
title: Materials Data on SmZnAgP2 by Materials Project

description: AgZnSmP2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sm3+ is bonded to six P3- atoms to form SmP6 octahedra that share corners with six equivalent AgP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, edges with six equivalent SmP6 octahedra, edges with three equivalent AgP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.85 Å) and three longer (2.98 Å) Sm–P bond lengths. Ag1+ is bonded to four P3- atoms to form AgP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent AgP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–54°. There are three shorter (2.53 Å) and one longer (2.61 Å) Ag–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent SmP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent SmP6 octahedra, and edges with three equivalent AgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–57°. There are three shorter (2.54 Å) and one longer (2.59 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to three equivalent Sm3+, one Ag1+, and three equivalent Zn2+ atoms to form distorted PSm3Zn3Ag pentagonal bipyramids that share corners with three equivalent PSm3ZnAg3 pentagonal bipyramids and edges with twelve PSm3Zn3Ag pentagonal bipyramids. In the second P3- site, P3- is bonded to three equivalent Sm3+, three equivalent Ag1+, and one Zn2+ atom to form a mixture of distorted edge and corner-sharing PSm3ZnAg3 pentagonal bipyramids.
DOI: 10.17188/1725229
title: Materials Data on InHgTe2 by Materials Project

description: HgInTe2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Te2- atoms to form HgTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are three shorter (2.94 Å) and one longer (3.01 Å) Hg–Te bond lengths. In2+ is bonded to four Te2- atoms to form InTe4 tetrahedra that share corners with six equivalent HgTe4 tetrahedra and corners with six equivalent InTe4 tetrahedra. There are one shorter (2.94 Å) and three longer (2.98 Å) In–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to one Hg2+ and three equivalent In2+ atoms to form corner-sharing TeIn3Hg tetrahedra. In the second Te2- site, Te2- is bonded to three equivalent Hg2+ and one In2+ atom to form corner-sharing TeInHg3 tetrahedra.
DOI: 10.17188/1725231
title: Materials Data on Bi2Se5Cl7 by Materials Project

description: Bi2Cl7(Se)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of forty selenium molecules and two Bi2Cl7 sheets oriented in the (0, 0, 1) direction. In each Bi2Cl7 sheet, there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.32 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.20 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.13 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.40 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+2.50+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom.
DOI: 10.17188/1725232
title: Materials Data on LaTe2 by Materials Project

description: LaTe2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.54 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.29–3.55 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Te+1.50- atoms. There are a spread of La–Te bond distances ranging from 3.34–3.45 Å. There are six inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 8-coordinate geometry to four La3+ and four Te+1.50- atoms. There are two shorter (3.05 Å) and two longer (3.48 Å) Te–Te bond lengths. In the second Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to four La3+ and four equivalent Te+1.50- atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 4-coordinate geometry to four La3+ and four equivalent Te+1.50- atoms. In the fourth Te+1.50- site, Te+1.50- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa5 trigonal bipyramids. In the fifth Te+1.50- site, Te+1.50- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa5 trigonal bipyramids. In the sixth Te+1.50- site, Te+1.50- is bonded to five La3+ atoms to form a mixture of distorted corner and edge-sharing TeLa5 trigonal bipyramids.
DOI: 10.17188/1725233
title: Materials Data on Ho2TlIn by Materials Project

description: Ho2TlIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Tl and four equivalent In atoms. All Ho–Tl bond lengths are 3.27 Å. All Ho–In bond lengths are 3.27 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1725234
title: Materials Data on GaFe2BO5 by Materials Project

description: Fe2GaBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent GaO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.09 Å) and four longer (2.21 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GaO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.10 Å) and four longer (2.19 Å) Fe–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Ga–O bond distances ranging from 1.98–2.13 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Fe2+ and two equivalent Ga3+ atoms to form OGa2Fe2 tetrahedra that share corners with three equivalent OGa2Fe3 square pyramids, corners with three equivalent OGa2Fe2 tetrahedra, and an edgeedge with one OGa2Fe3 square pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Fe2+ and two equivalent Ga3+ atoms to form OGa2Fe3 square pyramids that share corners with two equivalent OGa2Fe3 square pyramids, corners with three equivalent OGa2Fe2 tetrahedra, edges with three equivalent OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra.
DOI: 10.17188/1725235
title: Materials Data on Rb3HoF6 by Materials Project

description: Rb3HoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent HoF6 octahedra. All Rb–F bond lengths are 3.43 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent HoF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.66 Å. Ho3+ is bonded to six equivalent F1- atoms to form HoF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ho–F bond lengths are 2.17 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Ho3+ atom.
DOI: 10.17188/1725238
title: Materials Data on Dy2SiPd2 by Materials Project

description: Dy2Pd2Si crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 9-coordinate geometry to seven Pd and two equivalent Si atoms. There are a spread of Dy–Pd bond distances ranging from 3.03–3.17 Å. There are one shorter (3.17 Å) and one longer (3.18 Å) Dy–Si bond lengths. In the second Dy site, Dy is bonded in a 4-coordinate geometry to five Pd and four equivalent Si atoms. There are a spread of Dy–Pd bond distances ranging from 2.87–3.22 Å. There are two shorter (2.94 Å) and two longer (3.15 Å) Dy–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to six Dy and one Si atom. The Pd–Si bond length is 2.65 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Dy, one Pd, and two equivalent Si atoms. The Pd–Pd bond length is 2.73 Å. Both Pd–Si bond lengths are 2.43 Å. Si is bonded in a 10-coordinate geometry to six Dy, three Pd, and one Si atom. The Si–Si bond length is 2.45 Å.
DOI: 10.17188/1725239
title: Materials Data on KSmTiO4 by Materials Project

description: KSmTiO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.28 Å. Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.77 Å. Ti4+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent K1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and two equivalent Ti4+ atoms.