cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285266
title: Materials Data on Eu6Mg7H26 by Materials Project

description: Eu6Mg7H26 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six H1- atoms to form distorted corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Mg–H bond distances ranging from 1.88–2.13 Å. In the second Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Mg–H bond distances ranging from 1.88–2.00 Å. In the third Mg2+ site, Mg2+ is bonded to six H1- atoms to form a mixture of edge and corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Mg–H bond distances ranging from 1.89–1.93 Å. In the fourth Mg2+ site, Mg2+ is bonded to six H1- atoms to form corner-sharing MgH6 octahedra. The corner-sharing octahedra tilt angles range from 24–30°. There is two shorter (1.90 Å) and four longer (1.94 Å) Mg–H bond length. There are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Eu–H bond distances ranging from 2.37–2.86 Å. In the second Eu2+ site, Eu2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.46–2.78 Å. In the third Eu2+ site, Eu2+ is bonded in a 10-coordinate geometry to seven H1- atoms. There are a spread of Eu–H bond distances ranging from 2.35–2.48 Å. There are nine inequivalent H1- sites. In the first H1- site, H1- is bonded in a 2-coordinate geometry to two Mg2+ and two Eu2+ atoms. In the second H1- site, H1- is bonded to two Mg2+ and two Eu2+ atoms to form a mixture of distorted edge and corner-sharing HEu2Mg2 tetrahedra. In the third H1- site, H1- is bonded in a 2-coordinate geometry to one Mg2+ and three Eu2+ atoms. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to one Mg2+ and three equivalent Eu2+ atoms. In the fifth H1- site, H1- is bonded in a distorted L-shaped geometry to two equivalent Mg2+ and one Eu2+ atom. In the sixth H1- site, H1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms. In the seventh H1- site, H1- is bonded in a 1-coordinate geometry to two Mg2+ and one Eu2+ atom. In the eighth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra. In the ninth H1- site, H1- is bonded to one Mg2+ and three Eu2+ atoms to form distorted HEu3Mg tetrahedra that share corners with eight HEu2Mg2 tetrahedra and edges with four HEu3Mg tetrahedra.
DOI: 10.17188/1285267
title: Materials Data on Rb2Cu3H2S3O14 by Materials Project

description: Rb2Cu3H2S3O14 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.42 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to one H1+ and four O2- atoms to form distorted CuHO4 trigonal bipyramids that share corners with three SO4 tetrahedra and an edgeedge with one CuHO4 trigonal bipyramid. The Cu–H bond length is 1.61 Å. There are a spread of Cu–O bond distances ranging from 2.02–2.22 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.34 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 0.99 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent Cu2+ atoms. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuHO4 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.44–1.65 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuHO4 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.30 Å. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Cu2+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one O2- atom.
DOI: 10.17188/1285268
title: Materials Data on SmP3H5NO10 by Materials Project

description: SmP3HO10NH4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonium molecules and one SmP3HO10 framework. In the SmP3HO10 framework, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.37–2.58 Å. There are three 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 1.51–1.64 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 1.50–1.61 Å. In the third 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. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sm3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Sm3+ and one P5+ atom.
DOI: 10.17188/1285269
title: Materials Data on Sr2AlH7 by Materials Project

description: Sr2AlH7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven H1- atoms. There are a spread of Sr–H bond distances ranging from 2.49–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Sr–H bond distances ranging from 2.42–2.84 Å. Al3+ is bonded in an octahedral geometry to six H1- atoms. There are a spread of Al–H bond distances ranging from 1.73–1.83 Å. There are seven inequivalent H1- sites. In the first H1- site, H1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a distorted single-bond geometry to two Sr2+ and one Al3+ atom. In the third H1- site, H1- is bonded in a 1-coordinate geometry to three Sr2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one Al3+ atom. In the fifth H1- site, H1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing HSr4 tetrahedra. In the sixth H1- site, H1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted single-bond geometry to three Sr2+ and one Al3+ atom.
DOI: 10.17188/1285270
title: Materials Data on Cd3H2CSeO8 by Materials Project

description: Cd3CH2SeO8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Cd–O bond distances ranging from 2.25–2.46 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.33–2.69 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se4+ atom.
DOI: 10.17188/1285271
title: Materials Data on Cu3H4SO8 by Materials Project

description: Cu3(OH)4SO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.61 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent SO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.51 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 0.98 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. 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cu2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cu2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one S6+ atom.
DOI: 10.17188/1285272
title: Materials Data on U3O8 by Materials Project

description: U3O8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent U+5.33+ sites. In the first U+5.33+ site, U+5.33+ is bonded to seven O2- atoms to form UO7 pentagonal bipyramids that share corners with two equivalent UO6 octahedra, corners with three equivalent UO7 pentagonal bipyramids, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of U–O bond distances ranging from 2.08–2.38 Å. In the second U+5.33+ site, U+5.33+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with four equivalent UO7 pentagonal bipyramids, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.14 Å) U–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three U+5.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent U+5.33+ atoms.
DOI: 10.17188/1285273
title: Materials Data on ScCuS2 by Materials Project

description: CuScS2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with six equivalent ScS6 octahedra, and edges with three equivalent CuS4 tetrahedra. There are three shorter (2.55 Å) and three longer (2.67 Å) Sc–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent ScS6 octahedra, corners with six equivalent CuS4 tetrahedra, and edges with three equivalent ScS6 octahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are one shorter (2.28 Å) and three longer (2.32 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Sc3+ and three equivalent Cu1+ atoms to form SSc3Cu3 octahedra that share corners with six equivalent SSc3Cu trigonal pyramids, edges with six equivalent SSc3Cu3 octahedra, and edges with three equivalent SSc3Cu trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Sc3+ and one Cu1+ atom to form distorted SSc3Cu trigonal pyramids that share corners with six equivalent SSc3Cu3 octahedra, corners with six equivalent SSc3Cu trigonal pyramids, and edges with three equivalent SSc3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 4–69°.
DOI: 10.17188/1285275
title: Materials Data on CaH12(IO7)2 by Materials Project

description: CaH12(O7I)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.56 Å. There are six inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.83 Å. In the second O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.95 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one H, and one I atom. The O–I bond length is 1.97 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.98 Å) and one longer (2.07 Å) O–I bond lengths. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and one I atom. The O–I bond length is 1.80 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1285276
title: Materials Data on Na2Si3(HO4)2 by Materials Project

description: Na2Si3(HO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.65 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 2.34–3.00 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are two 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 single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded to two Na1+, one Si4+, and one H1+ atom to form distorted corner-sharing ONa2SiH tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded to three Na1+ and one Si4+ atom to form distorted ONa3Si trigonal pyramids that share corners with three equivalent ONa2SiH tetrahedra and an edgeedge with one ONa3Si trigonal pyramid.
DOI: 10.17188/1285277
title: Materials Data on Na3H7Ru by Materials Project

description: Na3RuH7 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.34–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight H+0.71- atoms. There are a spread of Na–H bond distances ranging from 2.21–2.65 Å. Ru2+ is bonded in a pentagonal bipyramidal geometry to seven H+0.71- atoms. There are a spread of Ru–H bond distances ranging from 1.64–1.73 Å. There are four inequivalent H+0.71- sites. In the first H+0.71- site, H+0.71- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Ru2+ atom. In the second H+0.71- site, H+0.71- is bonded to four Na1+ and one Ru2+ atom to form distorted HNa4Ru square pyramids that share corners with five equivalent HNa3Ru tetrahedra, edges with three equivalent HNa4Ru square pyramids, an edgeedge with one HNa3Ru tetrahedra, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the third H+0.71- site, H+0.71- is bonded to three Na1+ and one Ru2+ atom to form distorted HNa3Ru tetrahedra that share corners with five equivalent HNa4Ru square pyramids, a cornercorner with one HNa3Ru tetrahedra, an edgeedge with one HNa4Ru square pyramid, a faceface with one HNa4Ru square pyramid, and a faceface with one HNa3Ru tetrahedra. In the fourth H+0.71- site, H+0.71- is bonded in a 5-coordinate geometry to four Na1+ and one Ru2+ atom.
DOI: 10.17188/1285278
title: Materials Data on KAl2P2H8O12F by Materials Project

description: KAl2P2H8O12F crystallizes in the orthorhombic Pba2 space group. The structure is two-dimensional and consists of one KAl2P2H8O12F sheet oriented in the (1, 0, 0) direction. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.30 Å. Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share a cornercorner with one AlO5F octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.81–2.04 Å. The Al–F bond length is 1.87 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four 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 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 1.00 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. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Al3+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Al3+, and one P5+ atom. F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Al3+ atoms.