cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1208247
title: Materials Data on SrHfO3 by Materials Project

description: SrHfO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent HfO6 octahedra. All Sr–O bond lengths are 2.93 Å. Hf4+ is bonded to six equivalent O2- atoms to form HfO6 octahedra that share corners with six equivalent HfO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–O bond lengths are 2.07 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1208248
title: Materials Data on ErInCu2 by Materials Project

description: ErCu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Cu and six equivalent In atoms. All Er–Cu bond lengths are 2.86 Å. All Er–In bond lengths are 3.30 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent In atoms. All Cu–In bond lengths are 2.86 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Er and eight equivalent Cu atoms.
DOI: 10.17188/1208249
title: Materials Data on Ca(AsO3)2 by Materials Project

description: CaAs2O6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent O2- atoms to form CaO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ca–O bond lengths are 2.40 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CaO6 octahedra and edges with three equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All As–O bond lengths are 1.87 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent As5+ atoms.
DOI: 10.17188/1208250
title: Materials Data on Li2SO4 by Materials Project

description: Li2SO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent SO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with eight LiO4 tetrahedra. 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 trigonal planar geometry to two equivalent Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one S6+ atom.
DOI: 10.17188/1208251
title: Materials Data on Li4GeO4 by Materials Project

description: Li4GeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing OLi4Ge trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom.
DOI: 10.17188/1208252
title: Materials Data on BaCO3 by Materials Project

description: BaCO3 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.77 Å) and six longer (2.91 Å) Ba–O bond lengths. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one C4+ atom.
DOI: 10.17188/1208253
title: Materials Data on UAl3Pd2 by Materials Project

description: UPd2Al3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a distorted hexagonal planar geometry to six equivalent Pd atoms. All U–Pd bond lengths are 3.11 Å. Pd is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Al atoms. All Pd–Al bond lengths are 2.63 Å. Al is bonded in a 12-coordinate geometry to four equivalent Pd atoms.
DOI: 10.17188/1208254
title: Materials Data on La(GeRh)2 by Materials Project

description: La(RhGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent Ge atoms. All La–Rh bond lengths are 3.40 Å. All La–Ge bond lengths are 3.28 Å. Rh is bonded to four equivalent La and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing RhLa4Ge4 tetrahedra. All Rh–Ge bond lengths are 2.49 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Rh, and one Ge atom. The Ge–Ge bond length is 2.71 Å.
DOI: 10.17188/1208255
title: Materials Data on Ti3TlC by Materials Project

description: TlCTi3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to four equivalent Tl and two equivalent C atoms. All Ti–Tl bond lengths are 3.01 Å. Both Ti–C bond lengths are 2.13 Å. Tl is bonded to twelve equivalent Ti atoms to form TlTi12 cuboctahedra that share corners with twelve equivalent TlTi12 cuboctahedra, faces with six equivalent TlTi12 cuboctahedra, and faces with eight equivalent CTi6 octahedra. C is bonded to six equivalent Ti atoms to form CTi6 octahedra that share corners with six equivalent CTi6 octahedra and faces with eight equivalent TlTi12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208257
title: Materials Data on CeBe13 by Materials Project

description: CeBe13 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 ten Be and two equivalent Ce atoms to form a mixture of distorted edge, face, and corner-sharing BeCe2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. Both Be–Ce bond lengths are 3.02 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. Ce is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.
DOI: 10.17188/1208259
title: Materials Data on TlSbTe2 by Materials Project

description: TlSbTe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tl1+ is bonded to six equivalent Te2- atoms to form TlTe6 octahedra that share corners with six equivalent SbTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Tl–Te bond lengths are 3.42 Å. Sb3+ is bonded to six equivalent Te2- atoms to form SbTe6 octahedra that share corners with six equivalent TlTe6 octahedra, edges with six equivalent TlTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 7°. All Sb–Te bond lengths are 3.12 Å. Te2- is bonded to three equivalent Tl1+ and three equivalent Sb3+ atoms to form a mixture of edge and corner-sharing TeTl3Sb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208260
title: Materials Data on YbTaO4 by Materials Project

description: YbTaO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.34–2.61 Å. Ta5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ta5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Yb3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1208261
title: Materials Data on MgGeO3 by Materials Project

description: MgGeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GeO4 tetrahedra, edges with three equivalent MgO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.30 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five MgO6 octahedra, corners with two equivalent GeO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–63°. There are a spread of Ge–O bond distances ranging from 1.73–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with seven MgO6 octahedra and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ge–O bond distances ranging from 1.72–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded to three Mg2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OMg3Ge trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1208262
title: Materials Data on Y3(AlNi3)2 by Materials Project

description: Al2Ni6Y3 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.80 Å) and four longer (3.01 Å) Y–Ni bond lengths. All Y–Al bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Y, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Al bond lengths are 2.47 Å. Al is bonded in a distorted hexagonal planar geometry to six equivalent Y and six equivalent Ni atoms.
DOI: 10.17188/1208263
title: Materials Data on Sr2GeS4 by Materials Project

description: Sr2GeS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 3.04–3.55 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sr–S bond distances ranging from 2.98–3.59 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.22 Å) and three longer (2.23 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sr2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing SSr4Ge square pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to four Sr2+ and one Ge4+ atom.
DOI: 10.17188/1208264
title: Materials Data on LaSiRu by Materials Project

description: LaRuSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (3.20 Å) and one longer (3.71 Å) La–Si bond lengths. Ru2+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing RuSi4 tetrahedra. All Ru–Si bond lengths are 2.44 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent La2+ and four equivalent Ru2+ atoms.
DOI: 10.17188/1208265
title: Materials Data on Ti2O3 by Materials Project

description: Ti2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.
DOI: 10.17188/1208266
title: Materials Data on NdRhO3 by Materials Project

description: NdRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.74 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Rh–O bond distances ranging from 2.07–2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Nd3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Rh3+ atoms to form distorted corner-sharing ONd2Rh2 trigonal pyramids.
DOI: 10.17188/1208267
title: Materials Data on NbCo2Sn by Materials Project

description: Co2NbSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sn atoms. All Nb–Co bond lengths are 2.68 Å. All Nb–Sn bond lengths are 3.09 Å. Co is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sn atoms. All Co–Sn bond lengths are 2.68 Å. Sn is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Co atoms.
DOI: 10.17188/1208268
title: Materials Data on Tl3BO3 by Materials Project

description: Tl3BO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tl1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are one shorter (2.49 Å) and two longer (2.60 Å) Tl–O bond lengths. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one B3+ atom.
DOI: 10.17188/1208269
title: Materials Data on Pr6Fe13Au by Materials Project

description: Pr6Fe13Au is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Au atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Au bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Au atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.26 Å. The Pr–Au bond length is 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Au is bonded in a distorted q6 geometry to ten Pr atoms.
DOI: 10.17188/1208270
title: Materials Data on LiAlTe2 by Materials Project

description: LiAlTe2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Li1+ is bonded to four equivalent Te2- atoms to form LiTe4 tetrahedra that share corners with four equivalent LiTe4 tetrahedra and corners with eight equivalent AlTe4 tetrahedra. All Li–Te bond lengths are 2.79 Å. Al3+ is bonded to four equivalent Te2- atoms to form AlTe4 tetrahedra that share corners with four equivalent AlTe4 tetrahedra and corners with eight equivalent LiTe4 tetrahedra. All Al–Te bond lengths are 2.65 Å. Te2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing TeLi2Al2 tetrahedra.
DOI: 10.17188/1208271
title: Materials Data on DyNiC2 by Materials Project

description: DyNiC2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight equivalent C+2.50- atoms. There are four shorter (2.64 Å) and four longer (2.67 Å) Dy–C bond lengths. Ni2+ is bonded in a 4-coordinate geometry to four equivalent C+2.50- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Ni–C bond length. C+2.50- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent Ni2+, and one C+2.50- atom. The C–C bond length is 1.37 Å.
DOI: 10.17188/1208272
title: Materials Data on PrPO4 by Materials Project

description: PrPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.80 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one P5+ atom.
DOI: 10.17188/1208273
title: Materials Data on Mg(GaO2)2 by Materials Project

description: MgGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent O2- atoms to form MgO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mg–O bond lengths are 1.99 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent MgO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Mg2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OMgGa3 trigonal pyramids.
DOI: 10.17188/1208274
title: Materials Data on SrNb2O6 by Materials Project

description: SrNb2O6 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 2.56–2.70 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1208275
title: Materials Data on Mn3AlC by Materials Project

description: AlCMn3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Mn–Al bond lengths are 2.69 Å. Both Mn–C bond lengths are 1.90 Å. Al is bonded to twelve equivalent Mn atoms to form AlMn12 cuboctahedra that share corners with twelve equivalent AlMn12 cuboctahedra, faces with six equivalent AlMn12 cuboctahedra, and faces with eight equivalent CMn6 octahedra. C is bonded to six equivalent Mn atoms to form CMn6 octahedra that share corners with six equivalent CMn6 octahedra and faces with eight equivalent AlMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1208276
title: Materials Data on VFe2Si by Materials Project

description: Fe2VSi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to eight equivalent Fe and six equivalent Si atoms. All V–Fe bond lengths are 2.44 Å. All V–Si bond lengths are 2.81 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Si atoms. All Fe–Si bond lengths are 2.44 Å. Si is bonded in a distorted body-centered cubic geometry to six equivalent V and eight equivalent Fe atoms.