cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285144
title: Materials Data on TlP(HO2)2 by Materials Project

description: TlH2PO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.82–3.38 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tl–O bond distances ranging from 2.77–3.39 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.45 Å) H–O bond length. 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 (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Tl1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Tl1+, one P5+, and one H1+ atom.
DOI: 10.17188/1285145
title: Materials Data on AgH2SNO3 by Materials Project

description: AgNH2SO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ag1+ is bonded in a 5-coordinate geometry to one N5+ and four O2- atoms. The Ag–N bond length is 2.33 Å. There are a spread of Ag–O bond distances ranging from 2.47–2.65 Å. N5+ is bonded in a distorted water-like geometry to one Ag1+, two H1+, and one S2- atom. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. The N–S bond length is 1.70 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. S2- is bonded in a tetrahedral geometry to one N5+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ag1+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one S2- atom.
DOI: 10.17188/1285146
title: Materials Data on NaCaAlH2OF6 by Materials Project

description: NaCaAlH2OF6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.69 Å. Ca2+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. There are one shorter (2.50 Å) and one longer (2.55 Å) Ca–O bond lengths. There are a spread of Ca–F bond distances ranging from 2.33–2.50 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Al–F bond distances ranging from 1.81–1.88 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent Ca2+ and two H1+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Al3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, and one Al3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom.
DOI: 10.6084/m9.figshare.13667810
title: The simulation dataset of scattering loss distribution in diferent azimuth

description: Different lines in this dataset represent simulation scattering loss at azimuth from 0° to 315° step 45° respectively. The loss data is log Kow of specific value between scattering intensity and import intensity. The data in one line is the loss distribution at scattering angle range from about 20° to 160°.
DOI: 10.17188/1285147
title: Materials Data on H8W(S2N)2 by Materials Project

description: (NH4)2WS4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonium molecules and four sulfanide;tungsten molecules.
DOI: 10.6084/m9.figshare.13667810.v1
title: The simulation dataset of scattering loss distribution in diferent azimuth

description: Different lines in this dataset represent simulation scattering loss at azimuth from 0° to 315° step 45° respectively. The loss data is log Kow of specific value between scattering intensity and import intensity. The data in one line is the loss distribution at scattering angle range from about 20° to 160°.
DOI: 10.17188/1285148
title: Materials Data on KH3SO6 by Materials Project

description: KH3SO6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.78–3.24 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 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. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent K, one H, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K, one S, and one O atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one S atom. In the sixth O site, O is bonded in a water-like geometry to one K and three H atoms.
DOI: 10.17188/1285149
title: Materials Data on SrH10(SO4)2 by Materials Project

description: SrH8SO7H2OS crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrogen sulfide molecules; eight water molecules; and two SrH8SO7 sheets oriented in the (1, 0, 0) direction. In each SrH8SO7 sheet, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.85 Å. There are eight 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 distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All S–O bond lengths are 1.49 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1285150
title: Materials Data on CsNaS by Materials Project

description: CsNaS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are four shorter (3.64 Å) and one longer (3.66 Å) Cs–S bond lengths. Na1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NaS4 tetrahedra. All Na–S bond lengths are 2.87 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Cs1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1285155
title: Materials Data on Mg2NiH4 by Materials Project

description: Mg2NiH4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven H atoms. There are a spread of Mg–H bond distances ranging from 2.07–2.36 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four H atoms. There are two shorter (2.13 Å) and two longer (2.15 Å) Mg–H bond lengths. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Mg–H bond distances ranging from 2.03–2.25 Å. Ni is bonded in a tetrahedral geometry to four H atoms. There are a spread of Ni–H bond distances ranging from 1.55–1.58 Å. There are four inequivalent H sites. In the first H site, H is bonded in a distorted see-saw-like geometry to three Mg and one Ni atom. In the second H site, H is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Ni atom. In the third H site, H is bonded in a distorted see-saw-like geometry to three equivalent Mg and one Ni atom. In the fourth H site, H is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Ni atom.
DOI: 10.17188/1285157
title: Materials Data on Ho2H4CO7 by Materials Project

description: Ho2CH4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.27–2.45 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. 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 0.98 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ho3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ho3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ho3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and one C4+ atom.
DOI: 10.17188/1285158
title: Materials Data on NaP(HO2)2 by Materials Project

description: NaH2PO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with five PO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two PO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one NaO5 square pyramid. There are a spread of Na–O bond distances ranging from 2.42–2.53 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 a cornercorner with one NaO6 octahedra, corners with three equivalent NaO5 square pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent NaO5 square pyramids, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.63 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 0.98 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are eight 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 distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ 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 water-like geometry to two equivalent Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1285159
title: Materials Data on H10C2N2O5 by Materials Project

description: (NH4)2(CO2)2H2O crystallizes in the orthorhombic P2_12_12 space group. The structure is zero-dimensional and consists of four ammonium molecules, four formic acid molecules, and two water molecules.
DOI: 10.17188/1285160
title: Materials Data on ZnP2(HO)4 by Materials Project

description: Zn(H2PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Zn(H2PO2)2 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PH2O2 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.03 Å) and four longer (2.19 Å) Zn–O bond lengths. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both P–H bond lengths are 1.41 Å. Both P–O bond lengths are 1.53 Å. In the second P1+ site, P1+ is bonded to two equivalent H1+ and two equivalent O2- atoms to form distorted PH2O2 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both P–H bond lengths are 1.42 Å. Both P–O bond lengths are 1.53 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one P1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P1+ atom.
DOI: 10.17188/1285162
title: Materials Data on K3GeH2NO3 by Materials Project

description: K3GeNH2O3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.93 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, two H1+, and four O2- atoms. The K–N bond length is 3.18 Å. There are one shorter (2.78 Å) and one longer (2.89 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.66–2.82 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to one N3-, one H1+, and five O2- atoms. The K–N bond length is 2.96 Å. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.79–3.10 Å. Ge4+ is bonded in a tetrahedral geometry to one N3- and three O2- atoms. The Ge–N bond length is 1.95 Å. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. N3- is bonded in a 2-coordinate geometry to two K1+, one Ge4+, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to two K1+ and one N3- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Ge4+ atom.
DOI: 10.17188/1285163
title: Materials Data on SbH12C2N6F5 by Materials Project

description: (CN3H6)2SbF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight guanidinium molecules and four SbF5 clusters. In each SbF5 cluster, Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1285164
title: Materials Data on Ca4MgB4H6(CO9)2 by Materials Project

description: Ca4MgB4H6(CO9)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.99 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six BO4 tetrahedra and edges with two equivalent BO4 tetrahedra. There are two shorter (2.05 Å) and four longer (2.13 Å) Mg–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There is two shorter (1.47 Å) and two longer (1.49 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent BO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of B–O bond distances ranging from 1.41–1.52 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one B3+ atom to form distorted corner-sharing OCa2MgB tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Mg2+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ca2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C4+ atom.