cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745528
title: Materials Data on CaBiO3 by Materials Project

description: CaBiO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with eight equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are four shorter (2.32 Å) and two longer (2.48 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent CaO6 octahedra and corners with eight equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. Bi is bonded to four O atoms to form distorted BiO4 trigonal pyramids that share corners with eight CaO6 octahedra and corners with two equivalent BiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 59–86°. There are a spread of Bi–O bond distances ranging from 2.11–2.40 Å. There are three inequivalent O sites. In the first O site, O is bonded to two Ca and two equivalent Bi atoms to form distorted corner-sharing OCa2Bi2 trigonal pyramids. In the second O site, O is bonded in a trigonal planar geometry to two Ca and one Bi atom. In the third O site, O is bonded in a trigonal planar geometry to two Ca and one Bi atom.
DOI: 10.17188/1745529
title: Materials Data on Mn7SiN6 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: 10.17188/1745530
title: Materials Data on RbTlCl3 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: 10.17188/1745531
title: Materials Data on TbHo3 by Materials Project

description: Ho3Tb is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to eight Ho and four equivalent Tb atoms to form HoTb4Ho8 cuboctahedra that share corners with twelve equivalent HoTb4Ho8 cuboctahedra, edges with eight equivalent TbHo12 cuboctahedra, edges with sixteen HoTb4Ho8 cuboctahedra, faces with four equivalent TbHo12 cuboctahedra, and faces with fourteen HoTb4Ho8 cuboctahedra. All Ho–Ho bond lengths are 3.53 Å. All Ho–Tb bond lengths are 3.53 Å. In the second Ho site, Ho is bonded to eight equivalent Ho and four equivalent Tb atoms to form HoTb4Ho8 cuboctahedra that share corners with four equivalent HoTb4Ho8 cuboctahedra, corners with eight equivalent TbHo12 cuboctahedra, edges with twenty-four HoTb4Ho8 cuboctahedra, faces with six equivalent TbHo12 cuboctahedra, and faces with twelve HoTb4Ho8 cuboctahedra. All Ho–Tb bond lengths are 3.53 Å. Tb is bonded to twelve Ho atoms to form TbHo12 cuboctahedra that share corners with four equivalent TbHo12 cuboctahedra, corners with eight equivalent HoTb4Ho8 cuboctahedra, edges with eight equivalent TbHo12 cuboctahedra, edges with sixteen equivalent HoTb4Ho8 cuboctahedra, faces with four equivalent TbHo12 cuboctahedra, and faces with fourteen HoTb4Ho8 cuboctahedra.
DOI: 10.17188/1745533
title: Materials Data on Li4V3P8O29 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: 10.17188/1745534
title: Materials Data on TlTcO3 by Materials Project

description: TcTlO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tc5+ is bonded to six equivalent O2- atoms to form TcO6 octahedra that share corners with six equivalent TcO6 octahedra and faces with eight equivalent TlO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tc–O bond lengths are 2.00 Å. Tl1+ is bonded to twelve equivalent O2- atoms to form TlO12 cuboctahedra that share corners with twelve equivalent TlO12 cuboctahedra, faces with six equivalent TlO12 cuboctahedra, and faces with eight equivalent TcO6 octahedra. All Tl–O bond lengths are 2.82 Å. O2- is bonded in a distorted linear geometry to two equivalent Tc5+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1745535
title: Materials Data on MgH16(IO4)2 by Materials Project

description: Mg(H2O)6(H2O)2(I)2 crystallizes in the orthorhombic Cmce space group. The structure is zero-dimensional and consists of eight hydriodic acid molecules, four magnesium;hexahydrate molecules, and eight water molecules.
DOI: 10.17188/1745536
title: Materials Data on Co5Te4Cl4O11 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: 10.17188/1745537
title: Materials Data on Nd2H5 by Materials Project

description: Nd2H5 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Nd+2.50+ sites. In the first Nd+2.50+ site, Nd+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of Nd–H bond distances ranging from 2.33–2.74 Å. In the second Nd+2.50+ site, Nd+2.50+ is bonded in a distorted body-centered cubic geometry to eleven H1- atoms. There are a spread of Nd–H bond distances ranging from 2.33–2.71 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to four Nd+2.50+ atoms to form HNd4 tetrahedra that share corners with six equivalent HNd6 octahedra, corners with sixteen equivalent HNd4 tetrahedra, edges with six equivalent HNd4 tetrahedra, and faces with two equivalent HNd6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. In the second H1- site, H1- is bonded to six Nd+2.50+ atoms to form HNd6 octahedra that share corners with four equivalent HNd6 octahedra, corners with twenty-four equivalent HNd4 tetrahedra, edges with four equivalent HNd6 octahedra, and faces with eight equivalent HNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–2°.
DOI: 10.17188/1745538
title: Materials Data on GaPd3 by Materials Project

description: Pd3Ga is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pd is bonded to eight equivalent Pd and four equivalent Ga atoms to form distorted PdGa4Pd8 cuboctahedra that share corners with four equivalent GaPd12 cuboctahedra, corners with fourteen equivalent PdGa4Pd8 cuboctahedra, edges with six equivalent GaPd12 cuboctahedra, edges with twelve equivalent PdGa4Pd8 cuboctahedra, faces with four equivalent GaPd12 cuboctahedra, and faces with sixteen equivalent PdGa4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.77–2.84 Å. There are two shorter (2.75 Å) and two longer (2.81 Å) Pd–Ga bond lengths. Ga is bonded to twelve equivalent Pd atoms to form GaPd12 cuboctahedra that share corners with six equivalent GaPd12 cuboctahedra, corners with twelve equivalent PdGa4Pd8 cuboctahedra, edges with eighteen equivalent PdGa4Pd8 cuboctahedra, faces with eight equivalent GaPd12 cuboctahedra, and faces with twelve equivalent PdGa4Pd8 cuboctahedra.
DOI: 10.17188/1745539
title: Materials Data on Li7Mn4CoO12 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: 10.17188/1745540
title: Materials Data on Li3V3P8O29 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: 10.17188/1745541
title: Materials Data on Ti2H3 by Materials Project

description: Ti2H3 crystallizes in the tetragonal P4_2/mcm space group. The structure is three-dimensional. Ti is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.89 Å) and two longer (1.95 Å) Ti–H bond length. There are two inequivalent H sites. In the first H site, H is bonded to four equivalent Ti atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the second H site, H is bonded to four equivalent Ti atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra.
DOI: 10.17188/1745542
title: Materials Data on AlSi3AgO8 by Materials Project

description: AgAlSi3O8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one AgAlSi3O8 sheet oriented in the (0, -1, 1) direction. Ag1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (1.86 Å) and one longer (2.61 Å) Ag–O bond lengths. Al3+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.96 Å) and one longer (1.64 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.17–2.31 Å. In the second Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.82–2.21 Å. In the third Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.18–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and one O2- atom. The O–O bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two O2- atoms. The O–O bond length is 2.23 Å.
DOI: 10.17188/1745543
title: Materials Data on Mg4Si3 by Materials Project

description: Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.01 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.06 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.74–3.02 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.97 Å. In the fifth Mg site, Mg is bonded in a distorted T-shaped geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.80 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.64–2.75 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.03 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.90 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.60 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.48 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.
DOI: 10.17188/1745544
title: Materials Data on Dy3NiGe2 by Materials Project

description: Dy3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Dy–Ni bond length is 2.84 Å. There are a spread of Dy–Ge bond distances ranging from 2.98–3.19 Å. In the second Dy site, Dy is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Dy–Ni bond lengths are 2.80 Å. There are a spread of Dy–Ge bond distances ranging from 2.99–3.62 Å. In the third Dy site, Dy is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (2.95 Å) and two longer (3.01 Å) Dy–Ni bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.99–3.08 Å. Ni is bonded in a 9-coordinate geometry to six Dy and three Ge atoms. There are one shorter (2.49 Å) and two longer (2.52 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Dy and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Dy and one Ni atom.
DOI: 10.17188/1745545
title: Materials Data on AlGaP2 by Materials Project

description: (AlP)(GaP) is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent GaP4 tetrahedra and corners with eight equivalent AlP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. Al3+ is bonded to four equivalent P3- atoms to form AlP4 tetrahedra that share corners with four equivalent AlP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Al–P bond lengths are 2.38 Å. P3- is bonded to two equivalent Ga3+ and two equivalent Al3+ atoms to form corner-sharing PAl2Ga2 tetrahedra.
DOI: 10.17188/1745547
title: Materials Data on Ca(ClO2)2 by Materials Project

description: Ca(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ca(O2Cl)2 ribbon oriented in the (1, 0, 0) direction. Ca is bonded in a 5-coordinate geometry to five O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. The Ca–Cl bond length is 3.02 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Ca and one Cl atom. The O–Cl bond length is 1.67 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Ca and one O atom. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one O atom.
DOI: 10.17188/1745548
title: Materials Data on Rb3Ti by Materials Project

description: Rb3Ti is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to eight equivalent Rb and four equivalent Ti atoms. There are a spread of Rb–Rb bond distances ranging from 4.16–4.66 Å. There are two shorter (4.30 Å) and two longer (4.41 Å) Rb–Ti bond lengths. Ti is bonded to twelve equivalent Rb atoms to form a mixture of face and corner-sharing TiRb12 cuboctahedra.
DOI: 10.17188/1745549
title: Materials Data on MgCr(SiO3)2 by Materials Project

description: MgCr(SiO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.05 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.40 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–66°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Cr2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+, one Cr2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Cr2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+, two equivalent Cr2+, and one Si4+ atom.
DOI: 10.17188/1745550
title: Materials Data on Co2CuN2 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: 10.17188/1745551
title: Materials Data on Na5CrO4 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: 10.17188/1745552
title: Materials Data on Mg4SiGe by Materials Project

description: Mg4GeSi crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded to two equivalent Ge and two equivalent Si atoms to form a mixture of edge and corner-sharing MgSi2Ge2 tetrahedra. Both Mg–Ge bond lengths are 2.77 Å. Both Mg–Si bond lengths are 2.77 Å. Ge is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1745553
title: Materials Data on YbTmZn2 by Materials Project

description: YbTmZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Yb–Zn bond lengths are 3.08 Å. Tm is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Tm–Zn bond lengths are 3.08 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Tm atoms.
DOI: 10.17188/1745554
title: Materials Data on GeTe by Materials Project

description: GeTe crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ge2+ is bonded to four equivalent Te2- atoms to form corner-sharing GeTe4 trigonal pyramids. There are one shorter (2.77 Å) and three longer (2.96 Å) Ge–Te bond lengths. Te2- is bonded to four equivalent Ge2+ atoms to form corner-sharing TeGe4 trigonal pyramids.
DOI: 10.17188/1745555
title: Materials Data on ZnSnRh2 by Materials Project

description: Rh2ZnSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rh is bonded in a body-centered cubic geometry to four equivalent Zn and four equivalent Sn atoms. All Rh–Zn bond lengths are 2.72 Å. All Rh–Sn bond lengths are 2.72 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1745556
title: Materials Data on Pt2O by Materials Project

description: Pt2O is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Pt1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 1.97 Å. O2- is bonded to four equivalent Pt1+ atoms to form corner-sharing OPt4 tetrahedra.
DOI: 10.17188/1745557
title: Materials Data on NaVF4 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: 10.17188/1745558
title: Materials Data on K4Ge(PS3)4 by Materials Project

description: K4Ge(PS3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.36–3.55 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.21–3.61 Å. Ge2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.25 Å) and two longer (2.26 Å) Ge–S bond lengths. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.97–2.17 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.19 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one P+4.50+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two K1+ and one P+4.50+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Ge2+, and one P+4.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to three K1+ and one P+4.50+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P+4.50+ atom. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ge2+, and one P+4.50+ atom.