cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718156
title: Materials Data on KMn5(SeO3)6 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: 10.17188/1718157
title: Materials Data on HoAlGe by Materials Project

description: HoAlGe crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Ho–Al bond lengths are 3.18 Å. There are a spread of Ho–Ge bond distances ranging from 2.94–3.09 Å. Al is bonded in a 4-coordinate geometry to four equivalent Ho and four equivalent Ge atoms. All Al–Ge bond lengths are 2.73 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Ho and four equivalent Al atoms.
DOI: 10.17188/1718158
title: Materials Data on ZnIn2GeAs4 by Materials Project

description: ZnIn2GeAs4 is alpha Po-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zn2+ is bonded to six As3- atoms to form ZnAs6 octahedra that share corners with two equivalent GeAs6 octahedra, corners with four equivalent ZnAs6 octahedra, edges with four equivalent GeAs6 octahedra, and edges with eight equivalent InAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.79 Å) and two longer (2.80 Å) Zn–As bond lengths. In3+ is bonded to six As3- atoms to form InAs6 octahedra that share corners with six equivalent InAs6 octahedra, edges with four equivalent ZnAs6 octahedra, edges with four equivalent InAs6 octahedra, and edges with four equivalent GeAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All In–As bond lengths are 2.79 Å. Ge4+ is bonded to six As3- atoms to form GeAs6 octahedra that share corners with two equivalent ZnAs6 octahedra, corners with four equivalent GeAs6 octahedra, edges with four equivalent ZnAs6 octahedra, and edges with eight equivalent InAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.78 Å) and four longer (2.79 Å) Ge–As bond lengths. There are three inequivalent As3- sites. In the first As3- site, As3- is bonded to two equivalent Zn2+, two equivalent In3+, and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing AsZn2In2Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second As3- site, As3- is bonded to one Zn2+, four equivalent In3+, and one Ge4+ atom to form AsZnIn4Ge octahedra that share corners with six equivalent AsZnIn4Ge octahedra and edges with twelve AsZn2In2Ge2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third As3- site, As3- is bonded to two equivalent Zn2+, two equivalent In3+, and two equivalent Ge4+ atoms to form AsZn2In2Ge2 octahedra that share corners with six AsZn2In2Ge2 octahedra and edges with twelve AsZnIn4Ge octahedra. The corner-sharing octahedral tilt angles are 0°. Both As–Zn bond lengths are 2.79 Å. Both As–Ge bond lengths are 2.79 Å.
DOI: 10.17188/1718159
title: Materials Data on Fe3O5F 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: 10.17188/1718160
title: Materials Data on DyH2C2SNO9 by Materials Project

description: DyC2NH2SO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.24–2.59 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.22 Å. In the second C4+ site, C4+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.23 Å) C–O bond length. N1- is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of N–O bond distances ranging from 2.94–3.22 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and one N1- atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+, one N1-, and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and one N1- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and two equivalent N1- atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+, one C4+, and two equivalent N1- atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+, one N1-, and one S6+ atom.
DOI: 10.17188/1718161
title: Materials Data on Mn2VO4 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: 10.17188/1718162
title: Materials Data on K2Mn2(SO4)3 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: 10.17188/1718163
title: Materials Data on LiNi(PO3)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: 10.17188/1718164
title: Materials Data on Tb2CdNi2 by Materials Project

description: Tb2Ni2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Cd atoms. There are two shorter (2.82 Å) and four longer (2.88 Å) Tb–Ni bond lengths. All Tb–Cd bond lengths are 3.27 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, one Ni, and two equivalent Cd atoms. The Ni–Ni bond length is 2.40 Å. Both Ni–Cd bond lengths are 2.95 Å. Cd is bonded to eight equivalent Tb and four equivalent Ni atoms to form a mixture of corner and face-sharing CdTb8Ni4 cuboctahedra.
DOI: 10.17188/1718165
title: Materials Data on Mg2VN3 by Materials Project

description: Mg2VN3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with five equivalent VN4 tetrahedra and corners with seven equivalent MgN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 2.09–2.13 Å. V5+ is bonded to four N3- atoms to form VN4 tetrahedra that share corners with two equivalent VN4 tetrahedra and corners with ten equivalent MgN4 tetrahedra. There are a spread of V–N bond distances ranging from 1.78–1.88 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent Mg2+ and one V5+ atom to form distorted corner-sharing NMg3V tetrahedra. In the second N3- site, N3- is bonded to two equivalent Mg2+ and two equivalent V5+ atoms to form corner-sharing NMg2V2 tetrahedra.
DOI: 10.17188/1718167
title: Materials Data on DyWO5 by Materials Project

description: DyWO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Dy–O bond distances ranging from 2.29–2.46 Å. W is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of W–O bond distances ranging from 1.80–2.17 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Dy and one W atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one W atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Dy and one W atom. In the fourth O site, O is bonded in a linear geometry to one Dy and one W atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Dy and one W atom.
DOI: 10.17188/1718168
title: Materials Data on Cs2KCeBr6 by Materials Project

description: Cs2KCeBr6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent KBr6 octahedra, and faces with four equivalent CeBr6 octahedra. All Cs–Br bond lengths are 4.30 Å. K1+ is bonded to six equivalent Br1- atoms to form KBr6 octahedra that share corners with six equivalent CeBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–Br bond lengths are 3.17 Å. Ce3+ is bonded to six equivalent Br1- atoms to form CeBr6 octahedra that share corners with six equivalent KBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Br bond lengths are 2.90 Å. Br1- is bonded in a linear geometry to four equivalent Cs1+, one K1+, and one Ce3+ atom.
DOI: 10.17188/1718169
title: Materials Data on LiP4WO12 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: 10.17188/1718170
title: Materials Data on ScTl3F6 by Materials Project

description: ScTl3F6 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. All Sc–F bond lengths are 2.04 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.92 Å) and four longer (3.29 Å) Tl–F bond lengths. In the second Tl1+ site, Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with six equivalent ScF6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (2.68 Å) and four longer (2.76 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Sc3+ and three Tl1+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Sc3+ and five Tl1+ atoms.
DOI: 10.17188/1718171
title: Materials Data on Ba2CeNbO6 by Materials Project

description: Ba2CeNbO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.39 Å. Ce3+ is bonded to six O2- atoms to form CeO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. All Ce–O bond lengths are 2.31 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are two shorter (2.05 Å) and four longer (2.06 Å) Nb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Ba2+, one Ce3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Ce3+, and one Nb5+ atom.
DOI: 10.17188/1718175
title: Materials Data on Ni3SnH12(OF)6 by Materials Project

description: Ni3SnH8(O2F3)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two water molecules and one Ni3SnH8(O2F3)2 framework. In the Ni3SnH8(O2F3)2 framework, there are three inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ni–O bond lengths are 1.85 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Ni–F bond lengths are 1.90 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Ni–O bond lengths are 2.07 Å. Both Ni–F bond lengths are 1.87 Å. Sn2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 2.25–2.45 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.07 Å. The H–F bond length is 1.33 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.01 Å. The H–F bond length is 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+1.33+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ni+1.33+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ni+1.33+ and one Sn2+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Sn2+ and two H1+ atoms. In the third F1- site, F1- is bonded in a linear geometry to one Ni+1.33+ and one Sn2+ atom.
DOI: 10.17188/1718176
title: Materials Data on Li3Co3OF7 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: 10.17188/1718178
title: Materials Data on GaMo4(SeS)4 by Materials Project

description: Mo4Ga(SeS)4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mo+3.25+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form distorted MoSe3S3 pentagonal pyramids that share corners with three equivalent GaSe4 tetrahedra and edges with six equivalent MoSe3S3 pentagonal pyramids. All Mo–Se bond lengths are 2.74 Å. All Mo–S bond lengths are 2.37 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with twelve equivalent MoSe3S3 pentagonal pyramids. All Ga–Se bond lengths are 2.41 Å. Se2- is bonded to three equivalent Mo+3.25+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeGaMo3 tetrahedra. S2- is bonded in a 3-coordinate geometry to three equivalent Mo+3.25+ atoms.
DOI: 10.17188/1718179
title: Materials Data on K3Gd(BO3)2 by Materials Project

description: K3Gd(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.10 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.13 Å. Gd3+ is bonded to seven O2- atoms to form corner-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.35–2.46 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Gd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Gd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Gd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+, one Gd3+, and one B3+ atom.
DOI: 10.17188/1718180
title: Materials Data on Li2BrO by Materials Project

description: (Li2Br)2O2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one water molecule and one Li2Br sheet oriented in the (0, 0, 1) direction. In the Li2Br sheet, Li is bonded in a linear geometry to two equivalent Br atoms. Both Li–Br bond lengths are 2.36 Å. Br is bonded in a square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1718182
title: Materials Data on Sm2Fe2As2O by Materials Project

description: Sm2Fe2As2O crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm2+ is bonded in a distorted bent 120 degrees geometry to four equivalent As3- and two equivalent O2- atoms. All Sm–As bond lengths are 3.09 Å. Both Sm–O bond lengths are 2.38 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.48 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Sm2+ and four equivalent Fe2+ atoms. O2- is bonded to four equivalent Sm2+ atoms to form corner-sharing OSm4 tetrahedra.
DOI: 10.17188/1718183
title: Materials Data on Li7Mn5O12 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: 10.17188/1718184
title: Materials Data on Cs2YAgCl6 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: 10.17188/1718185
title: Materials Data on Tb2TlHg by Materials Project

description: Tb2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Tb–Hg bond lengths are 3.27 Å. All Tb–Tl bond lengths are 3.27 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Tb atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Tb atoms.
DOI: 10.17188/1718187
title: Materials Data on Ca2ZnAg by Materials Project

description: Ca2AgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2AgZn ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Ag and one Zn atom. The Ca–Ag bond length is 3.01 Å. The Ca–Zn bond length is 3.27 Å. Ag is bonded in a linear geometry to two equivalent Ca atoms. Zn is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1718189
title: Materials Data on Ca3Si3(HO5)2 by Materials Project

description: Ca3Si3(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.56 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.59 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 are a spread of Si–O bond distances ranging from 1.62–1.67 Å. 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 1.62–1.69 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 1.60–1.70 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 distorted linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded to three Ca2+ and one Si4+ atom to form distorted edge-sharing OCa3Si tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Si4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Si4+, and one H1+ atom.