cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286610
title: Materials Data on Nb3CoS6 by Materials Project

description: CoNb3S6 is Ilmenite-like structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are two inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with three equivalent CoS6 octahedra, edges with six NbS6 pentagonal pyramids, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.48 Å) and three longer (2.51 Å) Nb–S bond lengths. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six equivalent S2- atoms to form distorted NbS6 pentagonal pyramids that share corners with six equivalent CoS6 octahedra and edges with six equivalent NbS6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. All Nb–S bond lengths are 2.49 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with twelve NbS6 pentagonal pyramids and faces with two equivalent NbS6 pentagonal pyramids. All Co–S bond lengths are 2.37 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three Nb+3.33+ and one Co2+ atom.
DOI: 10.17188/1286611
title: Materials Data on LiAlSe2 by Materials Project

description: LiAlSe2 is Enargite-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four equivalent LiSe4 tetrahedra and corners with eight equivalent AlSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.56–2.60 Å. Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight equivalent LiSe4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.42 Å) Al–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing SeLi2Al2 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Li1+ and two equivalent Al3+ atoms to form corner-sharing SeLi2Al2 tetrahedra.
DOI: 10.17188/1286612
title: Materials Data on Rb4SnO4 by Materials Project

description: Rb4SnO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.86–3.31 Å. In the second Rb1+ site, Rb1+ is bonded to four O2- atoms to form distorted RbO4 tetrahedra that share corners with four equivalent SnO4 tetrahedra, corners with two equivalent RbO5 trigonal bipyramids, and edges with two equivalent RbO4 tetrahedra. There are two shorter (2.81 Å) and two longer (2.84 Å) Rb–O bond lengths. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with two equivalent RbO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, an edgeedge with one SnO4 tetrahedra, and edges with two equivalent RbO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.81–3.04 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.13 Å. Sn4+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with four equivalent RbO4 tetrahedra, corners with three equivalent RbO5 trigonal bipyramids, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.00–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Sn4+ atom. In the second O2- site, O2- is bonded to five Rb1+ and one Sn4+ atom to form distorted edge-sharing ORb5Sn octahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one Sn4+ atom.
DOI: 10.17188/1286613
title: Materials Data on YCu by Materials Project

description: YCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Y–Cu bond lengths are 3.01 Å. Cu is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1286614
title: Materials Data on Sm(AlSi)2 by Materials Project

description: Al2Si2Sm crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sm2+ is bonded to six equivalent Si4- atoms to form SmSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent SmSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Sm–Si bond lengths are 3.02 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent SmSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent SmSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–54°. There are three shorter (2.52 Å) and one longer (2.53 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Sm2+ and four equivalent Al3+ atoms to form a mixture of distorted corner and edge-sharing SiSm3Al4 pentagonal bipyramids.
DOI: 10.17188/1286615
title: Materials Data on Dy(AlSi)2 by Materials Project

description: DyAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Dy is bonded to six equivalent Si atoms to form distorted DySi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent DySi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Dy–Si bond lengths are 2.97 Å. Al is bonded to four equivalent Si atoms to form distorted AlSi4 tetrahedra that share corners with six equivalent DySi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent DySi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are three shorter (2.51 Å) and one longer (2.53 Å) Al–Si bond lengths. Si is bonded to three equivalent Dy and four equivalent Al atoms to form a mixture of distorted corner and edge-sharing SiDy3Al4 pentagonal bipyramids.
DOI: 10.17188/1286616
title: Materials Data on KSb(PSe3)2 by Materials Project

description: KSb(PSe3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.47–3.87 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.69–3.24 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.24 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.28 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent K1+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sb3+, and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one Sb3+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and one P4+ atom.
DOI: 10.17188/1286617
title: Materials Data on TbSiPt by Materials Project

description: TbPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Si atoms. There are a spread of Tb–Pt bond distances ranging from 2.99–3.21 Å. There are a spread of Tb–Si bond distances ranging from 2.99–3.19 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.51–2.74 Å. Si is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.
DOI: 10.17188/1286618
title: Materials Data on TiSnSb by Materials Project

description: TiSnSb is Khatyrkite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to two equivalent Ti, four equivalent Sn, and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.82 Å. There are two shorter (2.90 Å) and two longer (2.97 Å) Ti–Sn bond lengths. There are two shorter (2.92 Å) and two longer (2.96 Å) Ti–Sb bond lengths. Sn is bonded in a 4-coordinate geometry to four equivalent Ti atoms. Sb is bonded in a 4-coordinate geometry to four equivalent Ti atoms.
DOI: 10.17188/1286619
title: Materials Data on Ba2YbTaO6 by Materials Project

description: Ba2YbTaO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent YbO6 octahedra, and faces with four equivalent TaO6 octahedra. All Ba–O bond lengths are 3.03 Å. Yb3+ is bonded to six equivalent O2- atoms to form YbO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Yb–O bond lengths are 2.28 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent YbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Yb3+, and one Ta5+ atom.
DOI: 10.17188/1286620
title: Materials Data on Cd(AsO3)2 by Materials Project

description: Cd(AsO3)2 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with twelve equivalent AsO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cd–O bond lengths are 2.35 Å. As5+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent CdO6 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 Cd2+ and two equivalent As5+ atoms.
DOI: 10.17188/1286621
title: Materials Data on Rb2Ti(CuS2)2 by Materials Project

description: Rb2Ti(CuS2)2 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. There are four shorter (3.49 Å) and four longer (3.51 Å) Rb–S bond lengths. Ti4+ is bonded to four equivalent S2- atoms to form TiS4 tetrahedra that share edges with four equivalent CuS4 tetrahedra. All Ti–S bond lengths are 2.29 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with two equivalent TiS4 tetrahedra. All Cu–S bond lengths are 2.37 Å. S2- is bonded in a 7-coordinate geometry to four equivalent Rb1+, one Ti4+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1286622
title: Materials Data on KAs by Materials Project

description: AsK is Magnesium tetraboride-like structured and 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 5-coordinate geometry to five As1- atoms. There are a spread of K–As bond distances ranging from 3.33–3.50 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As1- atoms. There are a spread of K–As bond distances ranging from 3.36–3.68 Å. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded in a 8-coordinate geometry to six K1+ and two equivalent As1- atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a 7-coordinate geometry to five K1+ and two equivalent As1- atoms.
DOI: 10.17188/1286623
title: Materials Data on ScRu3C by Materials Project

description: ScRu3C is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ru atoms to form ScRu12 cuboctahedra that share corners with twelve equivalent ScRu12 cuboctahedra, faces with six equivalent ScRu12 cuboctahedra, and faces with eight equivalent CRu6 octahedra. All Sc–Ru bond lengths are 2.89 Å. Ru is bonded in a distorted linear geometry to four equivalent Sc and two equivalent C atoms. Both Ru–C bond lengths are 2.04 Å. C is bonded to six equivalent Ru atoms to form CRu6 octahedra that share corners with six equivalent CRu6 octahedra and faces with eight equivalent ScRu12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1286624
title: Materials Data on PrTe by Materials Project

description: PrTe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent Te atoms. All Pr–Te bond lengths are 3.38 Å. Te is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.
DOI: 10.17188/1286625
title: Materials Data on DySe by Materials Project

description: DySe crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Dy is bonded to four equivalent Se atoms to form distorted corner-sharing DySe4 trigonal pyramids. There are one shorter (2.77 Å) and three longer (2.81 Å) Dy–Se bond lengths. Se is bonded to four equivalent Dy atoms to form distorted corner-sharing SeDy4 trigonal pyramids.
DOI: 10.17188/1286626
title: Materials Data on TbS2 by Materials Project

description: TbS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tb–S bond distances ranging from 2.84–2.92 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to four equivalent Tb4+ atoms. In the second S2- site, S2- is bonded to five equivalent Tb4+ atoms to form a mixture of distorted edge and corner-sharing STb5 trigonal bipyramids.
DOI: 10.17188/1286627
title: Materials Data on LiTbO2 by Materials Project

description: LiTbO2 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with six equivalent TbO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with three equivalent TbO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–74°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. Tb3+ is bonded to six O2- atoms to form TbO6 octahedra that share corners with four equivalent TbO6 octahedra, corners with six equivalent LiO4 tetrahedra, edges with four equivalent TbO6 octahedra, and edges with three equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Tb–O bond distances ranging from 2.23–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Tb3+ atoms to form distorted OLiTb3 trigonal pyramids that share corners with six equivalent OLi3Tb3 octahedra, corners with six equivalent OLiTb3 trigonal pyramids, and edges with three equivalent OLi3Tb3 octahedra. The corner-sharing octahedra tilt angles range from 0–81°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Tb3+ atoms to form distorted OLi3Tb3 octahedra that share corners with six equivalent OLiTb3 trigonal pyramids, edges with six equivalent OLi3Tb3 octahedra, and edges with three equivalent OLiTb3 trigonal pyramids.
DOI: 10.17188/1286628
title: Materials Data on YbSb2 by Materials Project

description: YbSb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb3+ is bonded in a 10-coordinate geometry to ten Sb+1.50- atoms. There are a spread of Yb–Sb bond distances ranging from 3.23–3.60 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 4-coordinate geometry to six equivalent Yb3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.01 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four equivalent Yb3+ and four equivalent Sb+1.50- atoms. All Sb–Sb bond lengths are 3.17 Å.
DOI: 10.17188/1286629
title: Materials Data on N2O by Materials Project

description: N2O is Cyanogen Chloride-derived structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four hydroxylamine, o-amino- molecules. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.20 Å. O2- is bonded in a linear geometry to two equivalent N1+ atoms.
DOI: 10.17188/1286630
title: Materials Data on SrSn4 by Materials Project

description: SrSn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.48–3.71 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to three equivalent Sr and eight Sn atoms. There are four shorter (3.32 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sr and six Sn atoms. Both Sn–Sn bond lengths are 3.46 Å. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Sr and six Sn atoms. There are one shorter (2.95 Å) and two longer (3.11 Å) Sn–Sn bond lengths.
DOI: 10.17188/1286631
title: Materials Data on SiC by Materials Project

description: SiC is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Si4+ is bonded to four equivalent C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. C4- is bonded to four equivalent Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1286632
title: Materials Data on OsC by Materials Project

description: COs is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Os2- is bonded to six equivalent C2+ atoms to form a mixture of distorted corner, edge, and face-sharing OsC6 pentagonal pyramids. All Os–C bond lengths are 2.18 Å. C2+ is bonded to six equivalent Os2- atoms to form a mixture of distorted corner, edge, and face-sharing COs6 pentagonal pyramids.
DOI: 10.17188/1286633
title: Materials Data on Sm3AlC by Materials Project

description: Sm3AlC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a linear geometry to four equivalent Al and two equivalent C atoms. All Sm–Al bond lengths are 3.55 Å. Both Sm–C bond lengths are 2.51 Å. Al is bonded to twelve equivalent Sm atoms to form AlSm12 cuboctahedra that share corners with twelve equivalent AlSm12 cuboctahedra, faces with six equivalent AlSm12 cuboctahedra, and faces with eight equivalent CSm6 octahedra. C is bonded to six equivalent Sm atoms to form CSm6 octahedra that share corners with six equivalent CSm6 octahedra and faces with eight equivalent AlSm12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1286634
title: Materials Data on KCrP2S7 by Materials Project

description: KCrP2S7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.42–3.67 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.42–2.44 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and an edgeedge with one CrS6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of P–S bond distances ranging from 2.03–2.16 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1286635
title: Materials Data on K2SrTa2O7 by Materials Project

description: K2SrTa2O7 crystallizes in the tetragonal I4/mmm 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 2.78–3.08 Å. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.79 Å) and four longer (2.84 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with five equivalent TaO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ta–O bond distances ranging from 1.87–2.12 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to five equivalent K1+ and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OK5Ta octahedra. The corner-sharing octahedral tilt angles are 11°. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Sr2+, and two equivalent Ta5+ atoms.
DOI: 10.17188/1286636
title: Materials Data on MnO2 (SG:164) 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: 10.17188/1286637
title: Materials Data on MnO2 (SG:166) 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