cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287357
title: Materials Data on Na2CuH4(SO5)2 by Materials Project

description: Na2CuH4(SO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent NaO7 pentagonal bipyramids, corners with four equivalent SO4 tetrahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.65 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra and edges with four equivalent NaO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.58 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 (1.00 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 two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cu2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one H1+, and one S6+ atom.
DOI: 10.17188/1287358
title: Materials Data on CaAsH3O5 by Materials Project

description: CaHAsO4.H2O crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaHAsO4.H2O sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with four equivalent AsO4 tetrahedra, edges with three equivalent CaO7 pentagonal bipyramids, and an edgeedge with one AsO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of As–O bond distances ranging from 1.70–1.77 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 distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one As5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one As5+, and one H1+ atom.
DOI: 10.17188/1287360
title: Materials Data on MgH12(SO6)2 by Materials Project

description: MgO6(H2)2(H2O)4(SO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dihydrogen molecules, two sulfur monoxide molecules, four water molecules, and one MgO6 cluster. In the MgO6 cluster, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. All Mg–O bond lengths are 2.04 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.40 Å. In the second O2- site, O2- is bonded in a water-like geometry to two O2- atoms. The O–O bond length is 1.36 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to one Mg2+ and one O2- atom.
DOI: 10.17188/1287361
title: Materials Data on CaPH4O5F by Materials Project

description: CaPH4O5F crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaPH4O5F sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 1-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.56 Å. There are a spread of Ca–O bond distances ranging from 1.89–2.93 Å. The Ca–F bond length is 2.40 Å. P5+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.17–2.08 Å. The P–F bond length is 2.09 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ca2+ and one O2- atom. The H–O bond length is 1.12 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.11 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.29 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.08 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+, one P5+, and one F1- atom. The O–F bond length is 2.46 Å. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and two H1+ atoms. F1- is bonded in a 2-coordinate geometry to one Ca2+, one P5+, and one O2- atom.
DOI: 10.17188/1287363
title: Materials Data on Sr3CrN4 by Materials Project

description: Sr3CrN4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.51–2.98 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Sr–N bond distances ranging from 2.59–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Sr–N bond distances ranging from 2.55–2.92 Å. Cr6+ is bonded in a tetrahedral geometry to four N3- atoms. There are a spread of Cr–N bond distances ranging from 1.74–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Sr2+ and one Cr6+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Cr6+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to four Sr2+ and one Cr6+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to five Sr2+ and one Cr6+ atom.
DOI: 10.17188/1287364
title: Materials Data on CuH12N2(Cl2O)2 by Materials Project

description: CuH4(OCl2)2(NH4)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional and consists of four ammonium molecules and one CuH4(OCl2)2 framework. In the CuH4(OCl2)2 framework, Cu2+ is bonded in a distorted square co-planar geometry to two equivalent O2- and four Cl1- atoms. Both Cu–O bond lengths are 1.99 Å. There are two shorter (2.28 Å) and two longer (3.06 Å) Cu–Cl bond lengths. H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.08 Å. O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two equivalent H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two equivalent H1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1287365
title: Materials Data on NaPH7O6 by Materials Project

description: NaPH7O6 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of four NaPH7O6 ribbons oriented in the (0, 1, 0) direction. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. P4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.60 Å) P–O bond length. There are seven 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 (1.03 Å) and one longer (1.56 Å) H–O bond length. 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 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the seventh 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 single-bond geometry to one P4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent 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: 10.17188/1287366
title: Materials Data on PH5(NO2)2 by Materials Project

description: NH2NH3PO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonia molecules, and four phosphoric acid molecules.
DOI: 10.17188/1287368
title: Materials Data on CuPH4O5F by Materials Project

description: CuPH2O4FH2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CuPH2O4F sheet oriented in the (1, 0, 0) direction. In the CuPH2O4F sheet, Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with four equivalent PO3F tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.32 Å. P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.54 Å. The P–F bond length is 1.59 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 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 1.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.
DOI: 10.17188/1287369
title: Materials Data on Rb2TeH6SO10 by Materials Project

description: Rb2H6TeSO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.78–3.49 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one H1+ and five O2- atoms. The Rb–H bond length is 3.21 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.50 Å. There are six inequivalent H1+ sites. In the first 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 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.12 Å) Te–O bond lengths. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–2.23 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.73 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Rb1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one H1+, and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Te6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Rb1+, one Te6+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Te6+ atom.
DOI: 10.17188/1287371
title: Materials Data on Na3SiH5O6 by Materials Project

description: Na3SiH5O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.40 Å. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. In the third 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 2.33–2.74 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and an edgeedge with one NaO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are five 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1287372
title: Materials Data on H2S by Materials Project

description: H2S is beta Np structured and crystallizes in the tetragonal P4_2 space group. The structure is zero-dimensional and consists of sixteen hydrogen sulfide molecules. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in an L-shaped geometry to two equivalent H1+ atoms.
DOI: 10.17188/1287373
title: Materials Data on CdH2SeO5 by Materials Project

description: CdH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cd–O bond distances ranging from 2.30–2.49 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one Se6+ atom.
DOI: 10.17188/1287374
title: Materials Data on B5H8NO12 by Materials Project

description: (B5O6(OH)4)2N2(H2O)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ammonia molecules, eight water molecules, and four B5O6(OH)4 clusters. In each B5O6(OH)4 cluster, there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–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 0.99 Å. 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. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom.
DOI: 10.17188/1287375
title: Materials Data on BaSi2(H3O4)2 by Materials Project

description: BaSi2(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to one H1+ and ten O2- atoms. The Ba–H bond length is 2.84 Å. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. There are two inequivalent Si4+ sites. In the first 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 1.59–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Si4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Si4+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Si4+, and one H1+ atom.