cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1290832
title: Materials Data on Li3Ti(Si2O5)3 by Materials Project

description: Li3Ti(Si2O5)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.23 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.56 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 2.06–2.13 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Ti3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one Ti3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded to two Li1+, one Ti3+, and one Si4+ atom to form distorted edge-sharing OLi2TiSi tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Si4+ atoms.
DOI: 10.17188/1290833
title: Materials Data on K3Ta8O21 by Materials Project

description: K3Ta8O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.91–3.28 Å. There are two inequivalent Ta+4.88+ sites. In the first Ta+4.88+ site, Ta+4.88+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are three shorter (1.93 Å) and three longer (2.11 Å) Ta–O bond lengths. In the second Ta+4.88+ site, Ta+4.88+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 37°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Ta+4.88+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent K1+ and two equivalent Ta+4.88+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Ta+4.88+ atoms.
DOI: 10.17188/1290836
title: Materials Data on LiBiP2O7 by Materials Project

description: LiBiP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.37 Å. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.27–2.64 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent BiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–69°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one BiO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one P5+ atom.
DOI: 10.17188/1290838
title: Materials Data on LiSn(PO3)4 by Materials Project

description: LiSn(PO3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.07 Å) and two longer (2.46 Å) Li–O bond lengths. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.21 Å) and two longer (2.25 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are seven 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 bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1290841
title: Materials Data on LiSn(PO3)4 by Materials Project

description: LiSn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.58 Å. Sn3+ is bonded to seven O2- atoms to form distorted SnO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.18–2.49 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are twelve 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 Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom.
DOI: 10.17188/1290842
title: Materials Data on Li2TiCuO4 by Materials Project

description: Li2TiCuO4 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to six O2- atoms. There are four shorter (1.99 Å) and two longer (2.68 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.32 Å) Li–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.99 Å) and two longer (2.00 Å) Ti–O bond length. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.02 Å) and two longer (2.37 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. There are two shorter (2.02 Å) and one longer (2.68 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, one Ti4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The O–Li bond length is 2.32 Å. The O–Cu bond length is 2.37 Å. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (1.99 Å) and one longer (2.32 Å) O–Li bond lengths. Both O–Ti bond lengths are 1.99 Å. The O–Cu bond length is 2.37 Å. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Ti4+, and one Cu2+ atom to form a mixture of edge and corner-sharing OLi3Ti2Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Li bond lengths are 1.99 Å. Both O–Ti bond lengths are 1.99 Å.
DOI: 10.17188/1290843
title: Materials Data on Ba2Tl(HO)7 by Materials Project

description: Ba2Tl(HO)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 2-coordinate geometry to one H1+ and eight O2- atoms. The Ba–H bond length is 2.87 Å. There are a spread of Ba–O bond distances ranging from 2.69–3.06 Å. Tl3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.21–2.40 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 Ba2+ 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 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 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+, one Tl3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Tl3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one H1+ atom.
DOI: 10.17188/1290846
title: Materials Data on LiSnPO4 by Materials Project

description: LiSnPO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. Sn2+ is bonded to four O2- atoms to form distorted SnO4 trigonal pyramids that share corners with two equivalent PO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.20–2.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO4 trigonal pyramids and an edgeedge with one SnO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom.
DOI: 10.17188/1290847
title: Materials Data on Os(OF2)2 by Materials Project

description: Os(OF2)2 is Protactinium-like structured and crystallizes in the hexagonal P6_1 space group. The structure is zero-dimensional and consists of six Os(OF2)2 clusters. Os8+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) Os–O bond length. There is two shorter (1.88 Å) and two longer (1.94 Å) Os–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Os8+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Os8+ atom.
DOI: 10.17188/1290848
title: Materials Data on H3SNO3 by Materials Project

description: NH3SO3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight NH3SO3 clusters. N5+ is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one S2- atom. There is two shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. The N–S bond length is 1.84 Å. There are three 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a distorted tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1290849
title: Materials Data on LiSn(PO3)4 by Materials Project

description: LiSn(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.74 Å. Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.55 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO5 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1290850
title: Materials Data on CrSi by Materials Project

description: CrSi is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cr4+ is bonded in a 7-coordinate geometry to seven equivalent Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.32–2.56 Å. Si4- is bonded in a 7-coordinate geometry to seven equivalent Cr4+ atoms.
DOI: 10.17188/1290852
title: Materials Data on Hg2P2H4O9 by Materials Project

description: Hg2P2H4O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.63 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.20–2.78 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 1.53–1.64 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 1.52–1.63 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 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 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Hg2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to two Hg2+ and two H1+ atoms.