cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1284961
title: Materials Data on CuSnH12(NO3)2 by Materials Project

description: CuSnH12(NO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CuSnH12(NO3)2 ribbon oriented in the (0, 0, 1) direction. Cu2+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.98 Å. Both Cu–O bond lengths are 2.02 Å. Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Sn4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn4+ and one H1+ atom.
DOI: 10.17188/1284962
title: Materials Data on Na4P2H4CO9 by Materials Project

description: Na4CP2H4O9 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.56 Å) P–O bond length. There are two inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one P5+ atom to form distorted edge-sharing ONa3P trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H+0.50+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one P5+ atom.
DOI: 10.17188/1284964
title: Materials Data on NaP(HO)6 by Materials Project

description: NaP(HO)6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Na–O bond distances ranging from 2.35–2.54 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1284965
title: Materials Data on CaH4(ClO)2 by Materials Project

description: CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 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. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1284966
title: Materials Data on NaH3C2O5 by Materials Project

description: NaC2H3O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C3+ and one H1+ atom.
DOI: 10.17188/1284967
title: Materials Data on NaAsH4O5 by Materials Project

description: NaAsH4O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent AsO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.56 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of As–O bond distances ranging from 1.68–1.76 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one As5+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1284968
title: Materials Data on KNaH6PtC4N4O3 by Materials Project

description: KNaPtC4N4H6O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of K–N bond distances ranging from 2.87–2.92 Å. There are one shorter (2.77 Å) and one longer (3.08 Å) K–O bond lengths. Na1+ is bonded in a 5-coordinate geometry to two N3- and three O2- atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) Na–N bond lengths. There are one shorter (2.40 Å) and two longer (2.45 Å) Na–O bond lengths. Pt2+ is bonded in a distorted rectangular see-saw-like geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to one K1+ and one C2+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Na1+, and one C2+ atom. There are six 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 O2- atom. The H–O bond length is 0.99 Å. In the fifth 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 sixth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Na1+, and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one K1+ and two H1+ atoms.
DOI: 10.17188/1284969
title: Materials Data on UH12(NO4)2 by Materials Project

description: UH8(NO3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules and one UH8(NO3)2 cluster. In the UH8(NO3)2 cluster, U6+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.85 Å) and two longer (2.32 Å) U–O bond lengths. N1- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.42 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one N1-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to two H1+ atoms.
DOI: 10.17188/1284970
title: Materials Data on TlH6(NO4)3 by Materials Project

description: TlH6(NO4)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ab1002760 molecules. Tl3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Tl–O bond distances ranging from 2.36–2.75 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.25 Å) and one longer (1.31 Å) N–O bond length. 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 1.00 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Tl3+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Tl3+ and one N5+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Tl3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom.
DOI: 10.17188/1284971
title: Materials Data on NiH2(SN)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: 10.17188/1284972
title: Materials Data on YSeF by Materials Project

description: YSeF crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with four equivalent YSe2F6 hexagonal bipyramids, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the second Y3+ site, Y3+ is bonded to two Se2- and six F1- atoms to form YSe2F6 hexagonal bipyramids that share corners with four equivalent YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four equivalent YSe2F6 hexagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.84 Å) and one longer (2.88 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.31–2.48 Å. In the third Y3+ site, Y3+ is bonded to four Se2- and three F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F6 hexagonal bipyramids, and edges with four equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are one shorter (2.28 Å) and two longer (2.29 Å) Y–F bond lengths. In the fourth Y3+ site, Y3+ is bonded to four Se2- and three equivalent F1- atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F6 hexagonal bipyramids, corners with four equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four equivalent YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.30 Å) and one longer (2.35 Å) Y–F bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one F1- atom. The Se–F bond length is 3.09 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Y3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Y3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Y3+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Y3+ atoms.
DOI: 10.17188/1284973
title: Materials Data on Ba(AsPd)2 by Materials Project

description: BaPd2As2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.50 Å. Pd2+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing PdAs4 tetrahedra. All Pd–As bond lengths are 2.59 Å. As3- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four equivalent Pd2+, and one As3- atom. The As–As bond length is 2.82 Å.
DOI: 10.17188/1284975
title: Materials Data on HS3N by Materials Project

description: NHS3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1,2,3,5,6,7,4,8-hexathiadiazocane molecules. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted single-bond geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.70 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to one H1+ and two equivalent S2- atoms. The N–H bond length is 1.03 Å. Both N–S bond lengths are 1.68 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom. The S–S bond length is 2.06 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N5+ and one S2- atom.
DOI: 10.17188/1284976
title: Materials Data on KAl(H2N)4 by Materials Project

description: KAl(NH2)4 crystallizes in the orthorhombic C222_1 space group. The structure is one-dimensional and consists of twelve hydrogen molecules and two KAl(N2H)2 ribbons oriented in the (0, 0, 1) direction. In each KAl(N2H)2 ribbon, K1+ is bonded in a distorted L-shaped geometry to two equivalent N3- atoms. Both K–N bond lengths are 3.04 Å. Al3+ is bonded in a tetrahedral geometry to two equivalent N3- and two equivalent H1+ atoms. Both Al–N bond lengths are 1.98 Å. Both Al–H bond lengths are 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to one K1+, one Al3+, and one N3- atom. The N–N bond length is 1.18 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one Al3+ atom.
DOI: 10.17188/1284977
title: Materials Data on K3P2H7O10 by Materials Project

description: K3P2H7O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The K–H bond length is 2.89 Å. There are a spread of K–O bond distances ranging from 2.74–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.82 Å. There are a spread of K–O bond distances ranging from 2.79–3.06 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to three H1+ and six O2- atoms. There are one shorter (2.80 Å) and two longer (2.93 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.65 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.48 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.99 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.