cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1314973
title: Materials Data on Ge3Sb by Materials Project

description: Ge3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ge is bonded to eight equivalent Ge and four equivalent Sb atoms to form distorted GeGe8Sb4 cuboctahedra that share corners with twelve equivalent GeGe8Sb4 cuboctahedra, edges with eight equivalent SbGe12 cuboctahedra, edges with sixteen equivalent GeGe8Sb4 cuboctahedra, faces with four equivalent SbGe12 cuboctahedra, and faces with fourteen equivalent GeGe8Sb4 cuboctahedra. All Ge–Ge bond lengths are 3.13 Å. All Ge–Sb bond lengths are 3.13 Å. Sb is bonded to twelve equivalent Ge atoms to form SbGe12 cuboctahedra that share corners with twelve equivalent SbGe12 cuboctahedra, edges with twenty-four equivalent GeGe8Sb4 cuboctahedra, faces with six equivalent SbGe12 cuboctahedra, and faces with twelve equivalent GeGe8Sb4 cuboctahedra.
DOI: 10.17188/1314974
title: Materials Data on LaAu3 by Materials Project

description: LaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to fourteen Au1- atoms. There are eight shorter (3.10 Å) and six longer (3.58 Å) La–Au bond lengths. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent La3+ and four equivalent Au1- atoms to form a mixture of distorted corner, edge, and face-sharing AuLa4Au4 tetrahedra. All Au–Au bond lengths are 3.10 Å. In the second Au1- site, Au1- is bonded in a 6-coordinate geometry to six equivalent La3+ and eight equivalent Au1- atoms.
DOI: 10.17188/1314975
title: Materials Data on Li2CdHg by Materials Project

description: Li2HgCd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Cd atoms. All Li–Hg bond lengths are 2.89 Å. All Li–Cd bond lengths are 2.89 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Li atoms. Cd is bonded in a body-centered cubic geometry to eight equivalent Li atoms.
DOI: 10.17188/1314976
title: Materials Data on K3Rb by Materials Project

description: RbK3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to twelve K atoms to form RbK12 cuboctahedra that share corners with six equivalent RbK12 cuboctahedra, corners with twelve KK8Rb4 cuboctahedra, edges with eighteen KK8Rb4 cuboctahedra, faces with eight equivalent RbK12 cuboctahedra, and faces with twelve KK8Rb4 cuboctahedra. All Rb–K bond lengths are 4.80 Å. There are two inequivalent K sites. In the first K site, K is bonded to four equivalent Rb and eight K atoms to form distorted KK8Rb4 cuboctahedra that share corners with four equivalent RbK12 cuboctahedra, corners with fourteen equivalent KK8Rb4 cuboctahedra, edges with six equivalent RbK12 cuboctahedra, edges with twelve KK8Rb4 cuboctahedra, faces with four equivalent RbK12 cuboctahedra, and faces with sixteen KK8Rb4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.76–4.84 Å. In the second K site, K is bonded to four equivalent Rb and eight K atoms to form distorted KK8Rb4 cuboctahedra that share corners with four equivalent RbK12 cuboctahedra, corners with fourteen KK8Rb4 cuboctahedra, edges with six equivalent RbK12 cuboctahedra, edges with twelve KK8Rb4 cuboctahedra, faces with four equivalent RbK12 cuboctahedra, and faces with sixteen KK8Rb4 cuboctahedra. There are one shorter (4.76 Å) and one longer (4.84 Å) K–K bond lengths.
DOI: 10.17188/1314977
title: Materials Data on HgH6I3NO by Materials Project

description: HgI3NH4H2O crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four ammonium molecules; four water molecules; and two HgI3 ribbons oriented in the (0, 0, 1) direction. In each HgI3 ribbon, Hg2+ is bonded to four I1- atoms to form corner-sharing HgI4 tetrahedra. There are a spread of Hg–I bond distances ranging from 2.78–3.00 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom.
DOI: 10.17188/1314978
title: Materials Data on Ge3Sb by Materials Project

description: Ge3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a body-centered cubic geometry to four equivalent Ge and four equivalent Sb atoms. All Ge–Ge bond lengths are 3.04 Å. All Ge–Sb bond lengths are 3.04 Å. In the second Ge site, Ge is bonded in a body-centered cubic geometry to eight equivalent Ge atoms. Sb is bonded in a body-centered cubic geometry to eight equivalent Ge atoms.
DOI: 10.17188/1314979
title: Materials Data on PrGaAu2 by Materials Project

description: PrAu2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Pr–Au bond lengths are 3.07 Å. Au is bonded in a body-centered cubic geometry to four equivalent Pr and four equivalent Ga atoms. All Au–Ga bond lengths are 3.07 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1314980
title: Materials Data on K3Rh by Materials Project

description: K3Rh crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 2-coordinate geometry to four equivalent Rh atoms. There are two shorter (3.45 Å) and two longer (3.95 Å) K–Rh bond lengths. Rh is bonded to twelve equivalent K atoms to form a mixture of distorted corner and face-sharing RhK12 cuboctahedra.
DOI: 10.17188/1314981
title: Materials Data on Hf5Sc by Materials Project

description: ScHf5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sc is bonded to twelve Hf atoms to form ScHf12 cuboctahedra that share corners with eighteen equivalent HfHf9Sc3 cuboctahedra, edges with six equivalent ScHf12 cuboctahedra, edges with twelve HfHf10Sc2 cuboctahedra, faces with two equivalent ScHf12 cuboctahedra, and faces with eighteen HfHf10Sc2 cuboctahedra. There are six shorter (3.15 Å) and six longer (3.21 Å) Sc–Hf bond lengths. There are four inequivalent Hf sites. In the first Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the second Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.13–3.26 Å. In the third Hf site, Hf is bonded to two equivalent Sc and ten Hf atoms to form HfHf10Sc2 cuboctahedra that share corners with eighteen HfHf10Sc2 cuboctahedra, edges with four equivalent ScHf12 cuboctahedra, edges with fourteen HfHf10Sc2 cuboctahedra, faces with four equivalent ScHf12 cuboctahedra, and faces with sixteen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.13 Å. In the fourth Hf site, Hf is bonded to three equivalent Sc and nine Hf atoms to form HfHf9Sc3 cuboctahedra that share corners with nine equivalent ScHf12 cuboctahedra, corners with nine equivalent HfHf9Sc3 cuboctahedra, edges with eighteen HfHf10Sc2 cuboctahedra, faces with three equivalent ScHf12 cuboctahedra, and faces with seventeen HfHf10Sc2 cuboctahedra. All Hf–Hf bond lengths are 3.21 Å.
DOI: 10.17188/1314982
title: Materials Data on PrErZn2 by Materials Project

description: ErPrZn2 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 Zn atoms. All Er–Zn bond lengths are 3.14 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.14 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pr atoms.
DOI: 10.17188/1314983
title: Materials Data on NaAsO3 by Materials Project

description: NaAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All Na–O bond lengths are 2.63 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.86 Å. O2- is bonded to four equivalent Na1+ and two equivalent As5+ atoms to form a mixture of distorted corner, edge, and face-sharing ONa4As2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1314984
title: Materials Data on PrEr3 by Materials Project

description: Er3Pr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with twelve equivalent ErPr4Er8 cuboctahedra, edges with eight equivalent PrEr12 cuboctahedra, edges with sixteen ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with fourteen ErPr4Er8 cuboctahedra. There are four shorter (3.56 Å) and four longer (3.58 Å) Er–Er bond lengths. All Er–Pr bond lengths are 3.56 Å. In the second Er site, Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with four equivalent ErPr4Er8 cuboctahedra, corners with eight equivalent PrEr12 cuboctahedra, edges with twenty-four ErPr4Er8 cuboctahedra, faces with six equivalent PrEr12 cuboctahedra, and faces with twelve ErPr4Er8 cuboctahedra. All Er–Pr bond lengths are 3.58 Å. Pr is bonded to twelve Er atoms to form PrEr12 cuboctahedra that share corners with four equivalent PrEr12 cuboctahedra, corners with eight equivalent ErPr4Er8 cuboctahedra, edges with eight equivalent PrEr12 cuboctahedra, edges with sixteen equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with fourteen ErPr4Er8 cuboctahedra.
DOI: 10.17188/1314985
title: Materials Data on PrDy3 by Materials Project

description: Dy3Pr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Dy is bonded to eight equivalent Dy and four equivalent Pr atoms to form DyPr4Dy8 cuboctahedra that share corners with twelve equivalent DyPr4Dy8 cuboctahedra, edges with eight equivalent PrDy12 cuboctahedra, edges with sixteen equivalent DyPr4Dy8 cuboctahedra, faces with four equivalent PrDy12 cuboctahedra, and faces with fourteen equivalent DyPr4Dy8 cuboctahedra. All Dy–Dy bond lengths are 3.59 Å. All Dy–Pr bond lengths are 3.59 Å. Pr is bonded to twelve equivalent Dy atoms to form PrDy12 cuboctahedra that share corners with twelve equivalent PrDy12 cuboctahedra, edges with twenty-four equivalent DyPr4Dy8 cuboctahedra, faces with six equivalent PrDy12 cuboctahedra, and faces with twelve equivalent DyPr4Dy8 cuboctahedra.
DOI: 10.17188/1314986
title: Materials Data on Li3Mg by Materials Project

description: Li3Mg crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to ten Li and two equivalent Mg atoms to form distorted LiLi10Mg2 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with eight equivalent MgLi10Mg2 cuboctahedra, and faces with twelve LiLi10Mg2 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.04–3.08 Å. Both Li–Mg bond lengths are 3.05 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eighteen LiLi10Mg2 cuboctahedra, edges with eight equivalent MgLi10Mg2 cuboctahedra, edges with ten LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. There are two shorter (3.04 Å) and two longer (3.08 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.05 Å. In the third Li site, Li is bonded to eight Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with eight equivalent MgLi10Mg2 cuboctahedra, corners with ten equivalent LiLi8Mg4 cuboctahedra, edges with four equivalent MgLi10Mg2 cuboctahedra, edges with fourteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Li–Li bond lengths are 3.08 Å. There are two shorter (3.03 Å) and two longer (3.06 Å) Li–Mg bond lengths. Mg is bonded to ten Li and two equivalent Mg atoms to form distorted MgLi10Mg2 cuboctahedra that share corners with eight equivalent LiLi8Mg4 cuboctahedra, corners with ten equivalent MgLi10Mg2 cuboctahedra, edges with two equivalent MgLi10Mg2 cuboctahedra, edges with sixteen LiLi10Mg2 cuboctahedra, faces with four equivalent MgLi10Mg2 cuboctahedra, and faces with sixteen LiLi10Mg2 cuboctahedra. Both Mg–Mg bond lengths are 3.08 Å.
DOI: 10.17188/1314987
title: Materials Data on PrDyTl2 by Materials Project

description: DyPrTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Dy–Tl bond lengths are 3.35 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.35 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pr atoms.
DOI: 10.17188/1314988
title: Materials Data on PrDyZn2 by Materials Project

description: DyPrZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Dy–Zn bond lengths are 3.16 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.16 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Pr atoms.
DOI: 10.17188/1314989
title: Materials Data on PrEr3 by Materials Project

description: Er3Pr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Er is bonded to eight equivalent Er and four equivalent Pr atoms to form ErPr4Er8 cuboctahedra that share corners with twelve equivalent ErPr4Er8 cuboctahedra, edges with eight equivalent PrEr12 cuboctahedra, edges with sixteen equivalent ErPr4Er8 cuboctahedra, faces with four equivalent PrEr12 cuboctahedra, and faces with fourteen equivalent ErPr4Er8 cuboctahedra. All Er–Er bond lengths are 3.56 Å. All Er–Pr bond lengths are 3.56 Å. Pr is bonded to twelve equivalent Er atoms to form PrEr12 cuboctahedra that share corners with twelve equivalent PrEr12 cuboctahedra, edges with twenty-four equivalent ErPr4Er8 cuboctahedra, faces with six equivalent PrEr12 cuboctahedra, and faces with twelve equivalent ErPr4Er8 cuboctahedra.
DOI: 10.17188/1315043
title: Materials Data on K2RbSb by Materials Project

description: K2RbSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent K1+ and six equivalent Sb3- atoms. All Rb–K bond lengths are 3.75 Å. All Rb–Sb bond lengths are 4.33 Å. K1+ is bonded to four equivalent Rb1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing KRb4Sb4 tetrahedra. All K–Sb bond lengths are 3.75 Å. Sb3- is bonded in a body-centered cubic geometry to six equivalent Rb1+ and eight equivalent K1+ atoms.
DOI: 10.17188/1315044
title: Materials Data on NaAl3 by Materials Project

description: NaAl3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Al atoms to form NaAl12 cuboctahedra that share corners with four equivalent NaAl12 cuboctahedra, corners with eight equivalent AlNa4Al8 cuboctahedra, edges with eight equivalent NaAl12 cuboctahedra, faces with four equivalent NaAl12 cuboctahedra, and faces with six equivalent AlNa4Al8 cuboctahedra. There are eight shorter (2.96 Å) and four longer (3.09 Å) Na–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to four equivalent Na and four equivalent Al atoms. All Al–Al bond lengths are 2.96 Å. In the second Al site, Al is bonded to four equivalent Na and eight equivalent Al atoms to form AlNa4Al8 cuboctahedra that share corners with four equivalent AlNa4Al8 cuboctahedra, corners with eight equivalent NaAl12 cuboctahedra, edges with eight equivalent AlNa4Al8 cuboctahedra, faces with four equivalent AlNa4Al8 cuboctahedra, and faces with six equivalent NaAl12 cuboctahedra.
DOI: 10.17188/1315045
title: Materials Data on PrErMg2 by Materials Project

description: Mg2ErPr is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pr atoms. All Mg–Er bond lengths are 3.32 Å. All Mg–Pr bond lengths are 3.32 Å. Er is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1315046
title: Materials Data on HoLuRh2 by Materials Project

description: LuHoRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Lu–Rh bond lengths are 2.94 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Ho–Rh bond lengths are 2.94 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.
DOI: 10.17188/1315047
title: Materials Data on PrErIn2 by Materials Project

description: ErPrIn2 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 In atoms. All Er–In bond lengths are 3.31 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.31 Å. In is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pr atoms.
DOI: 10.17188/1315048
title: Materials Data on NaBH4 by Materials Project

description: NaBH4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Na1+ is bonded in a 12-coordinate geometry to twelve equivalent H+0.50+ atoms. All Na–H bond lengths are 2.53 Å. B3- is bonded in a tetrahedral geometry to four equivalent H+0.50+ atoms. All B–H bond lengths are 1.23 Å. H+0.50+ is bonded in a single-bond geometry to three equivalent Na1+ and one B3- atom.
DOI: 10.17188/1315049
title: Materials Data on PrErTl2 by Materials Project

description: ErPrTl2 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 Tl atoms. All Er–Tl bond lengths are 3.34 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Pr–Tl bond lengths are 3.34 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Pr atoms.
DOI: 10.17188/1315050
title: Materials Data on Hf4Co4Si7 by Materials Project

description: Hf4Co4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Si+2.86- atoms to form HfSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three equivalent HfSi7 pentagonal bipyramids, faces with four equivalent CoSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Hf–Si bond distances ranging from 2.75–2.85 Å. In the second Hf4+ site, Hf4+ is bonded to seven Si+2.86- atoms to form HfSi7 pentagonal bipyramids that share corners with eight equivalent CoSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, an edgeedge with one HfSi7 pentagonal bipyramid, faces with four equivalent CoSi6 octahedra, and faces with six HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Hf–Si bond distances ranging from 2.71–2.86 Å. Co1+ is bonded to six Si+2.86- atoms to form distorted CoSi6 octahedra that share corners with six equivalent CoSi6 octahedra, corners with eight HfSi7 pentagonal bipyramids, edges with three equivalent CoSi6 octahedra, faces with two equivalent CoSi6 octahedra, and faces with four HfSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–36°. There are a spread of Co–Si bond distances ranging from 2.36–2.39 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Hf4+ and four equivalent Co1+ atoms. In the second Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Hf4+, four equivalent Co1+, and one Si+2.86- atom. The Si–Si bond length is 2.36 Å. In the third Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Hf4+ and two equivalent Si+2.86- atoms. There are one shorter (2.52 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si+2.86- site, Si+2.86- is bonded in a 12-coordinate geometry to four Hf4+ and four equivalent Co1+ atoms.
DOI: 10.17188/1315051
title: Materials Data on NaBeO3 by Materials Project

description: NaBeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Na–O bond lengths are 2.54 Å. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.79 Å. O is bonded in a distorted linear geometry to four equivalent Na and two equivalent Be atoms.