cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689640
title: Materials Data on Li8Pr7Ge10 by Materials Project

description: Pr7Li8Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share corners with five equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. There are two shorter (3.17 Å) and one longer (3.18 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.67–2.79 Å. In the second Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share a cornercorner with one PrGe6 octahedra, corners with four equivalent LiPr3Ge4 tetrahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.17 Å) and one longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.58–2.76 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.15–3.35 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Ge atoms. All Pr–Ge bond lengths are 3.23 Å. In the fourth Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share corners with four equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, and edges with eight equivalent LiPr3Ge4 tetrahedra. There are four shorter (3.14 Å) and two longer (3.18 Å) Pr–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths.
DOI: 10.17188/1689641
title: Materials Data on DyScSi by Materials Project

description: DyScSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Dy–Sc bond lengths. There are a spread of Dy–Si bond distances ranging from 2.82–3.26 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to six Sc and five Si atoms. There are two shorter (2.86 Å) and four longer (3.23 Å) Dy–Sc bond lengths. There are a spread of Dy–Si bond distances ranging from 2.83–3.21 Å. In the third Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Sc and five Si atoms. Both Dy–Sc bond lengths are 3.19 Å. There are a spread of Dy–Si bond distances ranging from 2.80–3.29 Å. In the fourth Dy site, Dy is bonded to seven Si atoms to form distorted corner-sharing DySi7 pentagonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.96–3.31 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Dy and four Si atoms. There are a spread of Sc–Si bond distances ranging from 2.84–3.27 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to five Dy and two equivalent Si atoms. Both Sc–Si bond lengths are 3.12 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Dy, two equivalent Sc, and one Si atom. The Si–Si bond length is 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Dy and four equivalent Sc atoms.
DOI: 10.17188/1689642
title: Materials Data on K2MoO3F4 by Materials Project

description: K2MoO3F4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.71–2.97 Å. There are a spread of K–F bond distances ranging from 2.64–2.83 Å. In the second K site, K is bonded in a 10-coordinate geometry to one O and seven F atoms. The K–O bond length is 2.98 Å. There are a spread of K–F bond distances ranging from 2.84–2.96 Å. Mo is bonded in a distorted octahedral geometry to two O and four F atoms. Both Mo–O bond lengths are 1.75 Å. There are a spread of Mo–F bond distances ranging from 1.97–2.10 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the second O site, O is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third O site, O is bonded in a water-like geometry to two equivalent K atoms. There are four inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the second F site, F is bonded in a 1-coordinate geometry to two K and one Mo atom. In the third F site, F is bonded in a 4-coordinate geometry to three K and one Mo atom. In the fourth F site, F is bonded to three K and one Mo atom to form distorted corner-sharing FK3Mo tetrahedra.
DOI: 10.17188/1689644
title: Materials Data on K(WO3)3 by Materials Project

description: K(WO3)3 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (3.11 Å) and four longer (3.15 Å) K–O bond lengths. There are two inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–33°. There are a spread of W–O bond distances ranging from 1.94–1.96 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two equivalent W+5.67+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.
DOI: 10.17188/1689647
title: Materials Data on NaV6O15 by Materials Project

description: NaV6O15 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.77 Å. There are six inequivalent V+4.83+ sites. In the first V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.35 Å. In the second V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the third V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.33 Å. In the fourth V+4.83+ site, V+4.83+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.36 Å. In the fifth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.05 Å. In the sixth V+4.83+ site, V+4.83+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.83+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+4.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V+4.83+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one V+4.83+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one V+4.83+ atom. In the thirteenth O2- site, O2- is bonded to four V+4.83+ atoms to form distorted corner-sharing OV4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four V+4.83+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two V+4.83+ atoms.
DOI: 10.17188/1689648
title: Materials Data on LiMn(PO3)4 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: 10.17188/1689649
title: Materials Data on H5CN5O6 by Materials Project

description: N2H5C(NO2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; four ammonia molecules; twelve hydroxylamine, n-hydroxy- molecules; and four methane molecules.
DOI: 10.17188/1689650
title: Materials Data on Zr5Se8 by Materials Project

description: (ZrSe2)2Zr3Se4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zr3Se4 sheets oriented in the (0, 0, 1) direction and six ZrSe2 sheets oriented in the (0, 0, 1) direction. In each Zr3Se4 sheet, there are two inequivalent Zr+3.20+ sites. In the first Zr+3.20+ site, Zr+3.20+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.71 Å) and three longer (2.76 Å) Zr–Se bond lengths. In the second Zr+3.20+ site, Zr+3.20+ is bonded to six equivalent Se2- atoms to form a mixture of edge and corner-sharing ZrSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–Se bond lengths are 2.74 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms. In the second Se2- site, Se2- is bonded to six Zr+3.20+ atoms to form a mixture of edge and corner-sharing SeZr6 octahedra. The corner-sharing octahedral tilt angles are 0°. In each ZrSe2 sheet, Zr+3.20+ is bonded to six Se2- atoms to form edge-sharing ZrSe6 octahedra. All Zr–Se bond lengths are 2.72 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Zr+3.20+ atoms.
DOI: 10.17188/1689651
title: Materials Data on Y2(SiIr)3 by Materials Project

description: Y2(IrSi)3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to four equivalent Y, one Ir, and one Si atom to form a mixture of distorted edge and corner-sharing YY4SiIr octahedra. The corner-sharing octahedral tilt angles are 0°. All Y–Y bond lengths are 2.79 Å. The Y–Ir bond length is 2.68 Å. The Y–Si bond length is 2.95 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted linear geometry to one Y and one Si atom. The Ir–Si bond length is 2.26 Å. In the second Ir site, Ir is bonded in a distorted linear geometry to two equivalent Si atoms. Both Ir–Si bond lengths are 2.30 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted linear geometry to one Y and one Ir atom. In the second Si site, Si is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1689653
title: Materials Data on Rb3InI6 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: 10.17188/1689654
title: Materials Data on K2DyAuCl6 by Materials Project

description: K2DyAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent DyCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All K–Cl bond lengths are 3.80 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.74 Å. Cl1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Dy3+, and one Au1+ atom.
DOI: 10.17188/1689655
title: Materials Data on VNiN2 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: 10.17188/1689656
title: Materials Data on Ba4Sr(SnO3)5 by Materials Project

description: Ba4Sr(SnO3)5 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with three equivalent SrO12 cuboctahedra, and faces with eight SnO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.96 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are nine shorter (2.95 Å) and three longer (2.97 Å) Ba–O bond lengths. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent SrO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with eight SnO6 octahedra. There are six shorter (2.93 Å) and six longer (2.95 Å) Sr–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, faces with three equivalent SrO12 cuboctahedra, and faces with five BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent SnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–O bond lengths are 2.09 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Sn–O bond lengths are 2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one Sr2+, and two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Sn4+ atoms.
DOI: 10.17188/1689657
title: Materials Data on Eu3(GeIr)4 by Materials Project

description: Eu3(IrGe)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent Ge atoms. All Eu–Ir bond lengths are 3.19 Å. All Eu–Ge bond lengths are 3.17 Å. Ir is bonded in a 4-coordinate geometry to three equivalent Eu and four equivalent Ge atoms. There are one shorter (2.40 Å) and three longer (2.56 Å) Ir–Ge bond lengths. Ge is bonded in a 7-coordinate geometry to three equivalent Eu and four equivalent Ir atoms.
DOI: 10.17188/1689658
title: Materials Data on Y2Zn3 by Materials Project

description: Y2Zn3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to four Y and nine Zn atoms. There are one shorter (3.28 Å) and three longer (3.37 Å) Y–Y bond lengths. There are a spread of Y–Zn bond distances ranging from 3.24–3.54 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to four Y and nine Zn atoms. There are two shorter (3.37 Å) and one longer (3.38 Å) Y–Y bond lengths. There are a spread of Y–Zn bond distances ranging from 3.24–3.54 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to three equivalent Y and six Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.91–3.05 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three equivalent Y and six Zn atoms. There are a spread of Y–Zn bond distances ranging from 2.91–3.05 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted q6 geometry to six Y and four Zn atoms. There are two shorter (2.80 Å) and two longer (2.81 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a distorted q6 geometry to six Y and four Zn atoms. Both Zn–Zn bond lengths are 2.81 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to six Y and four Zn atoms. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to four Y and four Zn atoms. There are two shorter (2.51 Å) and two longer (3.11 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 2-coordinate geometry to four Y and four Zn atoms. There are one shorter (2.51 Å) and one longer (3.09 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 2-coordinate geometry to four Y and four Zn atoms.
DOI: 10.17188/1689659
title: Materials Data on Ti3Pb5F19 by Materials Project

description: Pb5Ti3F19 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Ti–F bond distances ranging from 1.91–2.03 Å. In the second Ti3+ site, Ti3+ is bonded to six F1- atoms to form corner-sharing TiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.96 Å) and five longer (1.97 Å) Ti–F bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.92 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.47–2.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Ti3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a linear geometry to two equivalent Ti3+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one Ti3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1689660
title: Materials Data on KCr2FeHO8 by Materials Project

description: KCr2FeHO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.20 Å. There are two inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent FeHO5 octahedra. The corner-sharing octahedra tilt angles range from 33–47°. There are a spread of Cr–O bond distances ranging from 1.62–1.70 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent FeHO5 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cr–O bond distances ranging from 1.61–1.73 Å. Fe3+ is bonded to one H1+ and five O2- atoms to form FeHO5 octahedra that share corners with five CrO4 tetrahedra. The Fe–H bond length is 1.66 Å. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. H1+ is bonded in a single-bond geometry to one Fe3+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Cr+5.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Cr+5.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one Cr+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.50+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Cr+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Cr+5.50+ atom.