cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708542
title: Materials Data on PuH16C3N4O11 by Materials Project

description: PuC3O11(NH4)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonium molecules and four PuC3O11 clusters. In each PuC3O11 cluster, Pu6+ is bonded in a distorted linear geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 1.80–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pu6+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu6+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pu6+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pu6+ atom.
DOI: 10.17188/1708543
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is quartz (beta) structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Ce4+ is bonded to four equivalent Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.71 Å. Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1708544
title: Materials Data on Ti3Cr2Sn(PO4)6 by Materials Project

description: Ti3Cr2Sn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.06 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (2.03 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.94 Å) and three longer (2.04 Å) Ti–O bond length. There are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.29 Å) and three longer (2.35 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. All Cr–O bond lengths are 2.35 Å. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.09 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr2+, one Sn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1708545
title: Materials Data on MgAg3 by Materials Project

description: Ag3Mg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mg is bonded to six equivalent Ag atoms to form distorted MgAg6 cuboctahedra that share corners with six equivalent AgAg12 cuboctahedra, edges with six equivalent MgAg6 cuboctahedra, and edges with six equivalent AgAg12 cuboctahedra. All Mg–Ag bond lengths are 2.90 Å. There are five inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Mg and three equivalent Ag atoms to form a mixture of distorted edge and corner-sharing AgMg3Ag3 cuboctahedra. All Ag–Ag bond lengths are 2.93 Å. In the second Ag site, Ag is bonded to twelve Ag atoms to form AgAg12 cuboctahedra that share corners with six equivalent MgAg6 cuboctahedra, corners with eighteen AgMg3Ag3 cuboctahedra, edges with six equivalent MgAg6 cuboctahedra, edges with eighteen AgMg3Ag3 cuboctahedra, and faces with six equivalent AgAg12 cuboctahedra. All Ag–Ag bond lengths are 3.04 Å. In the third Ag site, Ag is bonded to three equivalent Mg and three equivalent Ag atoms to form distorted AgMg3Ag3 cuboctahedra that share corners with fourteen AgMg3Ag3 cuboctahedra, edges with twenty AgMg3Ag3 cuboctahedra, and faces with two equivalent AgAg16 cuboctahedra. All Ag–Mg bond lengths are 2.90 Å. All Ag–Ag bond lengths are 2.93 Å. In the fourth Ag site, Ag is bonded to sixteen Ag atoms to form AgAg16 cuboctahedra that share corners with six equivalent MgAg6 cuboctahedra, corners with twenty-two AgMg3Ag3 cuboctahedra, edges with six equivalent MgAg6 cuboctahedra, edges with twenty-six AgMg3Ag3 cuboctahedra, and faces with twenty AgMg3Ag3 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.93–6.08 Å. In the fifth Ag site, Ag is bonded to three equivalent Mg and three equivalent Ag atoms to form distorted AgMg3Ag3 cuboctahedra that share corners with fourteen AgMg3Ag3 cuboctahedra, edges with twenty AgMg3Ag3 cuboctahedra, and faces with two equivalent AgAg16 cuboctahedra. All Ag–Mg bond lengths are 2.90 Å.
DOI: 10.17188/1708546
title: Materials Data on FeO 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: 10.17188/1708549
title: Materials Data on MgH20C4(N5O6)2 by Materials Project

description: MgC4H20(N4O3)2(NO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and two MgC4H20(N4O3)2 clusters. In each MgC4H20(N4O3)2 cluster, Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.07–2.16 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.40- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+1.40- site, N+1.40- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C4+ atom.
DOI: 10.17188/1708550
title: Materials Data on Pr3SnN by Materials Project

description: Pr3SnN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a linear geometry to four equivalent Sn and two equivalent N atoms. All Pr–Sn bond lengths are 3.58 Å. Both Pr–N bond lengths are 2.53 Å. Sn is bonded to twelve equivalent Pr atoms to form SnPr12 cuboctahedra that share corners with twelve equivalent SnPr12 cuboctahedra, faces with six equivalent SnPr12 cuboctahedra, and faces with eight equivalent NPr6 octahedra. N is bonded to six equivalent Pr atoms to form NPr6 octahedra that share corners with six equivalent NPr6 octahedra and faces with eight equivalent SnPr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708551
title: Materials Data on Y(FeO2)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: 10.17188/1708552
title: Materials Data on Pd(CN2)2 by Materials Project

description: PdN2(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azanide;palladium(2+) molecules and eight hydrogen cyanide molecules.
DOI: 10.17188/1708553
title: Materials Data on ErH2ClO2 by Materials Project

description: ErH2O2Cl crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ErH2O2Cl sheet oriented in the (0, 0, 1) direction. Er3+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.40 Å. Both Er–Cl bond lengths are 2.84 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Er3+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Er3+ and one H1+ atom. Cl1- is bonded in a distorted L-shaped geometry to two equivalent Er3+ atoms.
DOI: 10.17188/1708554
title: Materials Data on Zn11SbRu3 by Materials Project

description: Ru3Zn11Sb crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 11-coordinate geometry to ten Zn and one Sb atom. There are a spread of Ru–Zn bond distances ranging from 2.48–2.82 Å. The Ru–Sb bond length is 2.70 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to eight Zn and two equivalent Sb atoms. There are a spread of Ru–Zn bond distances ranging from 2.56–2.76 Å. There are one shorter (2.69 Å) and one longer (2.80 Å) Ru–Sb bond lengths. There are seven inequivalent Zn sites. In the first Zn site, Zn is bonded in a 2-coordinate geometry to two Ru, one Zn, and two equivalent Sb atoms. The Zn–Zn bond length is 2.96 Å. There are one shorter (3.16 Å) and one longer (3.18 Å) Zn–Sb bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent Ru and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.70 Å. In the third Zn site, Zn is bonded in a 2-coordinate geometry to three Ru, four Zn, and one Sb atom. There are a spread of Zn–Zn bond distances ranging from 2.62–2.94 Å. The Zn–Sb bond length is 2.81 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Ru, four Zn, and one Sb atom. There are two shorter (2.60 Å) and one longer (2.97 Å) Zn–Zn bond lengths. The Zn–Sb bond length is 2.99 Å. In the fifth Zn site, Zn is bonded in a distorted linear geometry to two equivalent Ru and four equivalent Zn atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to two equivalent Ru and eight Zn atoms. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to four Ru, six Zn, and one Sb atom. The Zn–Sb bond length is 2.89 Å. Sb is bonded in a 9-coordinate geometry to four Ru and nine Zn atoms.
DOI: 10.17188/1708555
title: Materials Data on Ce2InRh2 by Materials Project

description: Ce2Rh2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Rh and four equivalent In atoms. There are two shorter (2.81 Å) and four longer (3.02 Å) Ce–Rh bond lengths. All Ce–In bond lengths are 3.41 Å. Rh is bonded in a 2-coordinate geometry to six equivalent Ce and two equivalent In atoms. Both Rh–In bond lengths are 2.99 Å. In is bonded to eight equivalent Ce and four equivalent Rh atoms to form a mixture of face and corner-sharing InCe8Rh4 cuboctahedra.
DOI: 10.17188/1708556
title: Materials Data on Fe2Cu10Sb4S13 by Materials Project

description: Cu10Fe2Sb4S13 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.24 Å) and one longer (2.33 Å) Fe–S bond lengths. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form corner-sharing CuS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.26 Å) and one longer (2.31 Å) Cu–S bond lengths. Sb3+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are two shorter (2.48 Å) and one longer (2.55 Å) Sb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Fe2+ and four equivalent Cu1+ atoms to form corner-sharing SFe2Cu4 octahedra. In the second S2- site, S2- is bonded to one Fe2+, two equivalent Cu1+, and one Sb3+ atom to form distorted SFeCu2Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third S2- site, S2- is bonded to three Cu1+ and one Sb3+ atom to form SCu3Sb tetrahedra that share a cornercorner with one SFe2Cu4 octahedra and corners with nine SFeCu2Sb tetrahedra. The corner-sharing octahedral tilt angles are 49°.
DOI: 10.17188/1708557
title: Materials Data on Y2HgPb by Materials Project

description: Y2HgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2HgPb ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Hg and one Pb atom. The Y–Hg bond length is 3.25 Å. The Y–Pb bond length is 2.83 Å. Hg is bonded in a linear geometry to two equivalent Y atoms. Pb is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1708558
title: Materials Data on Y2O3 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: 10.17188/1708559
title: Materials Data on Fe2Si2SbO9 by Materials Project

description: Fe2Si2SbO9 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Fe2Si2SbO9 sheet oriented in the (0, 0, 1) direction. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra and edges with three equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. Sb5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe+2.50+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1708560
title: Materials Data on Tb3Bi by Materials Project

description: Tb3Bi is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to eight Tb and four equivalent Bi atoms to form distorted TbTb8Bi4 cuboctahedra that share corners with twelve equivalent TbTb8Bi4 cuboctahedra, edges with eight equivalent TbTb8Bi4 cuboctahedra, edges with eight equivalent BiTb12 cuboctahedra, faces with four equivalent BiTb12 cuboctahedra, and faces with ten equivalent TbTb8Bi4 cuboctahedra. There are four shorter (3.35 Å) and four longer (3.56 Å) Tb–Tb bond lengths. All Tb–Bi bond lengths are 3.56 Å. In the second Tb site, Tb is bonded in a square co-planar geometry to eight equivalent Tb and four equivalent Bi atoms. All Tb–Bi bond lengths are 3.35 Å. Bi is bonded to twelve Tb atoms to form BiTb12 cuboctahedra that share corners with four equivalent BiTb12 cuboctahedra, edges with eight equivalent BiTb12 cuboctahedra, edges with sixteen equivalent TbTb8Bi4 cuboctahedra, faces with four equivalent BiTb12 cuboctahedra, and faces with eight equivalent TbTb8Bi4 cuboctahedra.
DOI: 10.17188/1708561
title: Materials Data on CsRb2TiF6 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: 10.17188/1708562
title: Materials Data on KNi2H3(SeO5)2 by Materials Project

description: KNi2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.19 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ni2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ni2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ni2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Ni2+, and one Se6+ atom.