cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1191239
title: Materials Data on PuTe by Materials Project

description: PuTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded to six equivalent Te atoms to form a mixture of edge and corner-sharing PuTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pu–Te bond lengths are 3.15 Å. Te is bonded to six equivalent Pu atoms to form a mixture of edge and corner-sharing TePu6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191241
title: Materials Data on Na3AuS2 by Materials Project

description: Na3AuS2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent S2- atoms. Both Na–Au bond lengths are 3.11 Å. There are two shorter (2.88 Å) and two longer (2.93 Å) Na–S bond lengths. Au1+ is bonded in a body-centered cubic geometry to six equivalent Na1+ and two equivalent S2- atoms. Both Au–S bond lengths are 2.33 Å. S2- is bonded in a 7-coordinate geometry to six equivalent Na1+ and one Au1+ atom.
DOI: 10.17188/1191242
title: Materials Data on Mg3Au by Materials Project

description: Mg3Au crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three equivalent Au atoms. There are two shorter (2.85 Å) and one longer (3.02 Å) Mg–Au bond lengths. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a trigonal planar geometry to three equivalent Au atoms. All Mg–Au bond lengths are 2.76 Å. Au is bonded in a 9-coordinate geometry to nine Mg atoms.
DOI: 10.17188/1191243
title: Materials Data on K3AuSe2 by Materials Project

description: K3AuSe2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to two equivalent Au1+ and four equivalent Se2- atoms. Both K–Au bond lengths are 3.57 Å. There are two shorter (3.36 Å) and two longer (3.39 Å) K–Se bond lengths. Au1+ is bonded in a body-centered cubic geometry to six equivalent K1+ and two equivalent Se2- atoms. Both Au–Se bond lengths are 2.46 Å. Se2- is bonded in a 7-coordinate geometry to six equivalent K1+ and one Au1+ atom.
DOI: 10.17188/1191244
title: Materials Data on Na3Ca3AlAs4 by Materials Project

description: Na3Ca3AlAs4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Na1+ is bonded to four As3- atoms to form distorted NaAs4 trigonal pyramids that share corners with two equivalent AlAs4 tetrahedra, corners with eight equivalent NaAs4 trigonal pyramids, and an edgeedge with one AlAs4 tetrahedra. There are a spread of Na–As bond distances ranging from 2.88–3.24 Å. Ca2+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Ca–As bond distances ranging from 3.04–3.56 Å. Al3+ is bonded to four As3- atoms to form AlAs4 tetrahedra that share corners with six equivalent NaAs4 trigonal pyramids and edges with three equivalent NaAs4 trigonal pyramids. There are three shorter (2.47 Å) and one longer (2.53 Å) Al–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to three equivalent Na1+, four equivalent Ca2+, and one Al3+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three equivalent Na1+, six equivalent Ca2+, and one Al3+ atom.
DOI: 10.17188/1191245
title: Materials Data on Tl3AsO4 by Materials Project

description: Tl3AsO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Tl1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Tl–O bond distances ranging from 2.56–2.62 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Tl1+ and one As5+ atom. In the second O2- site, O2- is bonded in a tetrahedral geometry to three equivalent Tl1+ and one As5+ atom.
DOI: 10.17188/1191246
title: Materials Data on Ho3Ga5O12 by Materials Project

description: Ho3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ho3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.35 Å) and four longer (2.44 Å) Ho–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ga3+ atoms.
DOI: 10.17188/1191247
title: Materials Data on Dy3Ga5O12 by Materials Project

description: Dy3Ga5O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.36 Å) and four longer (2.45 Å) Dy–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. In the second Ga3+ site, Ga3+ is bonded to six equivalent O2- atoms to form corner-sharing GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ga3+ atoms.
DOI: 10.17188/1191249
title: Materials Data on SrPd2 by Materials Project

description: Pd2Sr is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve equivalent Pd atoms. All Sr–Pd bond lengths are 3.29 Å. Pd is bonded to six equivalent Sr and six equivalent Pd atoms to form a mixture of face, edge, and corner-sharing PdSr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å.
DOI: 10.17188/1191250
title: Materials Data on Ce(BRu)2 by Materials Project

description: CeRu2B2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Ru and six equivalent B atoms. All Ce–Ru bond lengths are 3.00 Å. There are two shorter (2.84 Å) and four longer (3.05 Å) Ce–B bond lengths. Ru is bonded in a 4-coordinate geometry to two equivalent Ce and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.15 Å) Ru–B bond lengths. B is bonded in a 7-coordinate geometry to three equivalent Ce and four equivalent Ru atoms.
DOI: 10.17188/1191251
title: Materials Data on Mg3N2 by Materials Project

description: Mg3N2 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form a mixture of corner and edge-sharing MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.10–2.20 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing NMg6 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second N3- site, N3- is bonded to six equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing NMg6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°.
DOI: 10.17188/1191253
title: Materials Data on K2Ca2(SO4)3 by Materials Project

description: K2Ca2(SO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.90–3.30 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.85 Å) and three longer (3.05 Å) K–O bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.38 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.32 Å) and three longer (2.39 Å) Ca–O bond lengths. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. All S–O bond lengths are 1.49 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ca2+, and one S6+ atom.
DOI: 10.17188/1191254
title: Materials Data on La by Materials Project

description: La is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded to twelve equivalent La atoms to form a mixture of edge, corner, and face-sharing LaLa12 cuboctahedra. There are four shorter (3.71 Å) and eight longer (3.76 Å) La–La bond lengths.
DOI: 10.17188/1191255
title: Materials Data on LaTe by Materials Project

description: LaTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded to six equivalent Te2- atoms to form a mixture of corner and edge-sharing LaTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Te bond lengths are 3.24 Å. Te2- is bonded to six equivalent La2+ atoms to form a mixture of corner and edge-sharing TeLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191256
title: Materials Data on K2Ca2(SO4)3 by Materials Project

description: K2Ca2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.35 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 2.76–3.42 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.42 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.37 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. All S–O bond lengths are 1.49 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. All S–O bond lengths are 1.49 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Ca2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ca2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Ca2+, and one S6+ atom.
DOI: 10.17188/1191257
title: Materials Data on HoB2C by Materials Project

description: HoB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.59 Å) and two longer (2.60 Å) Ho–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. There is one shorter (1.62 Å) and one longer (1.63 Å) B–C bond length. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Ho3+ and three B atoms.
DOI: 10.17188/1191258
title: Materials Data on TmB2C by Materials Project

description: TmB2C crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. Tm3+ is bonded in a 4-coordinate geometry to four equivalent C3- atoms. There are two shorter (2.56 Å) and two longer (2.58 Å) Tm–C bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a distorted water-like geometry to two equivalent C3- atoms. Both B–C bond lengths are 1.62 Å. In the second B site, B is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.59 Å. C3- is bonded in a 7-coordinate geometry to four equivalent Tm3+ and three B atoms.
DOI: 10.17188/1191259
title: Materials Data on ScSi3Ni2 by Materials Project

description: ScNi2Si3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are four shorter (2.88 Å) and four longer (3.04 Å) Sc–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent Si+1.33- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Ni–Si bond lengths are 2.24 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni1+, and five equivalent Si+1.33- atoms. There are one shorter (2.37 Å) and four longer (2.68 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Sc2+ and five Ni1+ atoms.
DOI: 10.17188/1191268
title: Materials Data on Ca(BC)2 by Materials Project

description: CaB2C2 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent C4- atoms. All Ca–C bond lengths are 2.78 Å. B3+ is bonded in a water-like geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.60 Å. C4- is bonded in a 2-coordinate geometry to four equivalent Ca2+, two equivalent B3+, and one C4- atom. The C–C bond length is 1.39 Å.
DOI: 10.17188/1191269
title: Materials Data on Ba(MnAs)2 by Materials Project

description: BaMn2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.39 Å. Mn2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing MnAs4 tetrahedra. All Mn–As bond lengths are 2.42 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1191270
title: Materials Data on TbSe by Materials Project

description: TbSe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded to six equivalent Se atoms to form a mixture of corner and edge-sharing TbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tb–Se bond lengths are 2.90 Å. Se is bonded to six equivalent Tb atoms to form a mixture of corner and edge-sharing SeTb6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1191271
title: Materials Data on Cu(RhS2)2 by Materials Project

description: CuRh2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Rh–S bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.30 Å. S2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids.
DOI: 10.17188/1191272
title: Materials Data on Cu(RhSe2)2 by Materials Project

description: CuRh2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent RhSe6 octahedra. All Rh–Se bond lengths are 2.51 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeCuRh3 trigonal pyramids.
DOI: 10.17188/1191273
title: Materials Data on Cr5B3 by Materials Project

description: Cr5B3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five B atoms. There are a spread of Cr–B bond distances ranging from 2.16–2.27 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to six B atoms. There are four shorter (2.18 Å) and two longer (2.49 Å) Cr–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 10-coordinate geometry to ten Cr atoms. In the second B site, B is bonded in a 9-coordinate geometry to eight Cr and one B atom. The B–B bond length is 1.81 Å.
DOI: 10.17188/1191274
title: Materials Data on GaAs by Materials Project

description: GaAs is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent As3- atoms to form corner-sharing GaAs4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.54 Å) Ga–As bond lengths. As3- is bonded to four equivalent Ga3+ atoms to form corner-sharing AsGa4 trigonal pyramids.
DOI: 10.17188/1191275
title: Materials Data on ThBe13 by Materials Project

description: ThBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. All Be–Be bond lengths are 2.15 Å. In the second Be site, Be is bonded to ten Be and two equivalent Th atoms to form distorted BeTh2Be10 cuboctahedra that share corners with twenty-eight BeBe12 cuboctahedra, edges with eight equivalent BeTh2Be10 cuboctahedra, and faces with twenty-five BeBe12 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.25–2.33 Å. Both Be–Th bond lengths are 3.05 Å. Th is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1191277
title: Materials Data on AlSb by Materials Project

description: AlSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Al3+ is bonded to four equivalent Sb3- atoms to form corner-sharing AlSb4 trigonal pyramids. There are one shorter (2.67 Å) and three longer (2.74 Å) Al–Sb bond lengths. Sb3- is bonded to four equivalent Al3+ atoms to form corner-sharing SbAl4 trigonal pyramids.
DOI: 10.17188/1191278
title: Materials Data on HfSe3 by Materials Project

description: HfSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one HfSe3 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Hf–Se bond distances ranging from 2.73–2.90 Å. There are two inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ atoms. In the second Se+1.33- site, Se+1.33- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing SeHf4 trigonal pyramids.
DOI: 10.17188/1191279
title: Materials Data on Sr2Sb by Materials Project

description: Sr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Sr–Sb bond lengths are 3.50 Å. In the second Sr site, Sr is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing SrSb5 square pyramids. There are one shorter (3.34 Å) and four longer (3.66 Å) Sr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1191280
title: Materials Data on Rb2NaTiF6 by Materials Project

description: Rb2NaTiF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. 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 NaF6 octahedra, and faces with four equivalent TiF6 octahedra. All Rb–F bond lengths are 3.07 Å. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent TiF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.33 Å. Ti3+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–F bond lengths are 2.00 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Ti3+ atom.