cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1723402
title: Materials Data on BaInO3 by Materials Project

description: BaInO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. There are two inequivalent In sites. In the first In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are four shorter (2.14 Å) and two longer (2.19 Å) In–O bond lengths. In the second In site, In is bonded to six O atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are two shorter (2.15 Å) and four longer (2.19 Å) In–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded to four equivalent Ba and two In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 3–58°. In the second O site, O is bonded to four equivalent Ba and two equivalent In atoms to form a mixture of distorted edge, face, and corner-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 2–58°. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent In atoms.
DOI: 10.17188/1723404
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.89–3.09 Å. In the second Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.91–3.25 Å. In the third Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.96–3.16 Å. In the fourth Ce4+ site, Ce4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.92–3.06 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the second Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the third Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fourth Se2- site, Se2- is bonded to four Ce4+ atoms to form a mixture of distorted edge and corner-sharing SeCe4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ce4+ atoms.
DOI: 10.17188/1723405
title: Materials Data on RuN3Cl3O by Materials Project

description: RuN3OCl3 is Magnesium structured and crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four RuN3OCl3 clusters. Ru6+ is bonded in an octahedral geometry to three N+0.33- and three Cl1- atoms. There is one shorter (1.81 Å) and two longer (1.92 Å) Ru–N bond length. There are one shorter (2.37 Å) and two longer (2.39 Å) Ru–Cl bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.15 Å. In the second N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Ru6+ atom. O2- is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru6+ atom.
DOI: 10.17188/1723406
title: Materials Data on VBi2 by Materials Project

description: VBi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of V–Bi bond distances ranging from 2.86–3.19 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 5-coordinate geometry to five equivalent V atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent V atoms.
DOI: 10.17188/1723407
title: Materials Data on Na2CuH2(SO4)2 by Materials Project

description: Na2CuH2(SO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. Cu2+ is bonded to two equivalent H1+ and four O2- atoms to form CuH2O4 octahedra that share corners with four equivalent SO4 tetrahedra. Both Cu–H bond lengths are 1.54 Å. There are two shorter (1.85 Å) and two longer (2.35 Å) Cu–O bond lengths. H1+ is bonded in a single-bond geometry to one Cu2+ atom. S5+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuH2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one S5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one S5+ atom.
DOI: 10.17188/1723408
title: Materials Data on Yb(Co2Ge)2 by Materials Project

description: YbCo4Ge2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Yb is bonded to six equivalent Ge atoms to form a mixture of distorted corner and edge-sharing YbGe6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are two shorter (2.86 Å) and four longer (2.94 Å) Yb–Ge bond lengths. Co is bonded in a 3-coordinate geometry to three equivalent Ge atoms. All Co–Ge bond lengths are 2.41 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Yb and six equivalent Co atoms.
DOI: 10.17188/1723409
title: Materials Data on Cs2KGaBr6 by Materials Project

description: Cs2KGaBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent GaBr6 octahedra. All Cs–Br bond lengths are 4.08 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent GaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.18 Å. Ga3+ is bonded to six equivalent Br1- atoms to form GaBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–Br bond lengths are 2.58 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one Ga3+ atom.
DOI: 10.17188/1723410
title: Materials Data on CoP2W by Materials Project

description: WCoP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W4+ is bonded to six equivalent P3- atoms to form edge-sharing WP6 octahedra. All W–P bond lengths are 2.48 Å. Co2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Co–P bond lengths are 2.27 Å. P3- is bonded in a 6-coordinate geometry to three equivalent W4+ and three equivalent Co2+ atoms.
DOI: 10.17188/1723411
title: Materials Data on MnOF 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: 10.17188/1723412
title: Materials Data on MnBiPO5 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: 10.17188/1723413
title: Materials Data on CaYb3 by Materials Project

description: CaYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Ca–Yb bond lengths are 3.71 Å. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Ca and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.71 Å. In the second Yb site, Yb is bonded in a distorted body-centered cubic geometry to eight equivalent Yb atoms.
DOI: 10.17188/1723414
title: Materials Data on Li4TiMn(WO6)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1723415
title: Materials Data on V6O11 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: 10.17188/1723416
title: Materials Data on Zn3(CrN2)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1723417
title: Materials Data on Ho2SeOF2 by Materials Project

description: Ho2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.02 Å) and two longer (3.04 Å) Ho–Se bond lengths. There are one shorter (2.25 Å) and two longer (2.26 Å) Ho–O bond lengths. The Ho–F bond length is 2.42 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Ho–Se bond lengths are 3.05 Å. The Ho–O bond length is 2.27 Å. There are a spread of Ho–F bond distances ranging from 2.35–2.42 Å. Se2- is bonded in a 6-coordinate geometry to six Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form distorted OHo4 tetrahedra that share corners with two equivalent OHo4 tetrahedra, corners with two equivalent FHo4 tetrahedra, edges with two equivalent OHo4 tetrahedra, and edges with two equivalent FHo4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Ho3+ atoms. In the second F1- site, F1- is bonded to four Ho3+ atoms to form distorted FHo4 tetrahedra that share corners with two equivalent OHo4 tetrahedra, corners with six equivalent FHo4 tetrahedra, and edges with two equivalent OHo4 tetrahedra.
DOI: 10.17188/1723418
title: Materials Data on TbAlB14 by Materials Project

description: TbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Tb–B bond distances ranging from 2.55–2.85 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.11–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Tb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.73–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Tb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.23 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.85 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Tb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.79–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Tb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.85 Å.
DOI: 10.17188/1723419
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.04 Å) and four longer (2.09 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight H+0.50+ atoms. There are four shorter (2.07 Å) and four longer (2.09 Å) Mg–H bond lengths. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1723420
title: Materials Data on Li2LuSiO5 by Materials Project

description: Li2LuSiO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.41–2.56 Å. In the second Li site, Li is bonded in a distorted water-like geometry to one Lu and two O atoms. The Li–Lu bond length is 2.54 Å. There is one shorter (1.82 Å) and one longer (2.02 Å) Li–O bond length. Lu is bonded in a 1-coordinate geometry to one Li and seven O atoms. There are a spread of Lu–O bond distances ranging from 2.08–2.78 Å. Si is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.18–2.35 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li, one Lu, and one Si atom. In the second O site, O is bonded in a 1-coordinate geometry to two Li, one Lu, and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Li, two equivalent Lu, and one Si atom. In the fourth O site, O is bonded in a single-bond geometry to one Lu and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li and two equivalent Lu atoms.
DOI: 10.17188/1723421
title: Materials Data on CaAl2(SiO5)2 by Materials Project

description: CaAl2(SiO5)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO5 trigonal bipyramids and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the second Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with two equivalent SiO5 trigonal bipyramids. There is two shorter (1.86 Å) and four longer (1.97 Å) Al–O bond length. Si is bonded to five O atoms to form SiO5 trigonal bipyramids that share corners with two equivalent AlO6 octahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one SiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Si–O bond distances ranging from 1.68–1.84 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a distorted water-like geometry to one Al and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two Al and one O atom. The O–O bond length is 1.41 Å. In the fifth O site, O is bonded in a T-shaped geometry to two Al and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms.
DOI: 10.17188/1723424
title: Materials Data on Rb3SbBr6 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: 10.17188/1723425
title: Materials Data on LaCo5H4 by Materials Project

description: LaCo5H4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight H atoms. There are four shorter (2.41 Å) and four longer (2.61 Å) La–H bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a water-like geometry to two equivalent Co and two equivalent H atoms. Both Co–Co bond lengths are 2.35 Å. Both Co–H bond lengths are 1.71 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to two equivalent Co and four H atoms. Both Co–Co bond lengths are 2.61 Å. There is two shorter (1.64 Å) and two longer (2.02 Å) Co–H bond length. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent La and two equivalent Co atoms to form HLa2Co2 tetrahedra that share corners with four equivalent HLa2Co4 octahedra, corners with six equivalent HLa2Co2 tetrahedra, edges with four equivalent HLa2Co4 octahedra, and an edgeedge with one HLa2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 62°. In the second H site, H is bonded to two equivalent La and four Co atoms to form distorted HLa2Co4 octahedra that share corners with six equivalent HLa2Co4 octahedra, corners with four equivalent HLa2Co2 tetrahedra, edges with two equivalent HLa2Co4 octahedra, and edges with four equivalent HLa2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–63°.
DOI: 10.17188/1723427
title: Materials Data on Pr8Sb14Pt17 by Materials Project

description: Pr8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.44–3.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.57 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.33–3.65 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three Pr3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.76 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.78 Å) and two longer (2.94 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.62–2.81 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.72 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three Pr3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five Pr3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.
DOI: 10.17188/1723428
title: Materials Data on NiH12S2O9 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