cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1286382
title: Materials Data on Na3SiH3O5 by Materials Project

description: Na3SiH3O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to one H1+ and five O2- atoms. The Na–H bond length is 2.37 Å. There are a spread of Na–O bond distances ranging from 2.33–2.51 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.32 Å. There are a spread of Na–O bond distances ranging from 2.32–2.43 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 2.32–2.48 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.76 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and one Si4+ atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+, one Si4+, and one H1+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Si4+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one H1+ atom.
DOI: 10.17188/1286384
title: Materials Data on K3H3Pd by Materials Project

description: K3PdH3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Pd and five H atoms. The K–Pd bond length is 3.18 Å. There are a spread of K–H bond distances ranging from 2.72–2.85 Å. In the second K site, K is bonded to one Pd and four H atoms to form distorted KH4Pd trigonal bipyramids that share corners with two equivalent PdK4H2 octahedra and a cornercorner with one KH4Pd trigonal bipyramid. The corner-sharing octahedral tilt angles are 54°. The K–Pd bond length is 3.10 Å. There are two shorter (2.66 Å) and two longer (2.70 Å) K–H bond lengths. In the third K site, K is bonded in a 5-coordinate geometry to one Pd and four H atoms. The K–Pd bond length is 3.47 Å. There are a spread of K–H bond distances ranging from 2.75–3.05 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a linear geometry to two equivalent H atoms. Both Pd–H bond lengths are 1.69 Å. In the second Pd site, Pd is bonded to four K and two equivalent H atoms to form PdK4H2 octahedra that share corners with ten HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–77°. Both Pd–H bond lengths are 1.69 Å. In the third Pd site, Pd is bonded to four equivalent K and two equivalent H atoms to form PdK4H2 octahedra that share corners with eight equivalent HK6 octahedra, corners with two equivalent KH4Pd trigonal bipyramids, and edges with two equivalent HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 83–85°. Both Pd–H bond lengths are 1.68 Å. There are four inequivalent H sites. In the first H site, H is bonded to five K and one Pd atom to form HK5Pd octahedra that share a cornercorner with one PdK4H2 octahedra, corners with five HK5Pd octahedra, edges with two equivalent PdK4H2 octahedra, and faces with two equivalent HK6 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the second H site, H is bonded in a 1-coordinate geometry to four equivalent K and one Pd atom. In the third H site, H is bonded in a distorted trigonal planar geometry to two K and one Pd atom. In the fourth H site, H is bonded to six K atoms to form HK6 octahedra that share corners with six PdK4H2 octahedra, corners with eight HK5Pd octahedra, and a faceface with one HK5Pd octahedra. The corner-sharing octahedra tilt angles range from 18–85°.
DOI: 10.17188/1286385
title: Materials Data on AsH6NO4 by Materials Project

description: NH4H2AsO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of two NH4H2AsO4 ribbons oriented in the (0, 1, 0) direction. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.67–1.80 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.66 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth 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 (1.66 Å) H–O bond length. In the sixth 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one As5+ and one H1+ 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 bent 150 degrees geometry to one As5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As5+ and one H1+ atom.
DOI: 10.17188/1286386
title: Materials Data on ZnH18Ru2Br7N6 by Materials Project

description: Ru2H18(N2Br)3ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Ru2H18(N2Br)3 clusters and two ZnBr4 clusters. In each Ru2H18(N2Br)3 cluster, there are two inequivalent Ru+2.50+ sites. In the first Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are two shorter (2.13 Å) and one longer (2.14 Å) Ru–N bond lengths. There are two shorter (2.54 Å) and one longer (2.57 Å) Ru–Br bond lengths. In the second Ru+2.50+ site, Ru+2.50+ is bonded to three N3- and three Br1- atoms to form face-sharing RuBr3N3 octahedra. There are one shorter (2.11 Å) and two longer (2.12 Å) Ru–N bond lengths. There are two shorter (2.56 Å) and one longer (2.60 Å) Ru–Br bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru+2.50+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Ru+2.50+ atoms. In each ZnBr4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.48 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1286387
title: Materials Data on ZrH12C2(NF)6 by Materials Project

description: ZrF6(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four guanidinium molecules and one ZrF6 cluster. In the ZrF6 cluster, Zr4+ is bonded to seven F1- atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.03–2.22 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom.
DOI: 10.17188/1286388
title: Materials Data on RbB6H8O7 by Materials Project

description: RbB5H7O6HBO1 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight borinic acid molecules and two RbB5H7O6 sheets oriented in the (0, 0, 1) direction. In each RbB5H7O6 sheet, Rb is bonded in a 12-coordinate geometry to three H and nine O atoms. There are two shorter (2.89 Å) and one longer (3.02 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.95–3.32 Å. There are five inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.44 Å. In the second B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.46 Å. In the third B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fourth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. In the fifth B site, B is bonded in a single-bond geometry to one O atom. The B–O bond length is 1.45 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to two equivalent Rb and one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one Rb and one O atom. The H–O bond length is 1.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one B, and one H atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb, one B, and one H atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one B, and one H atom. In the fifth O site, O is bonded in a water-like geometry to one Rb and two H atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb, one B, and one H atom.
DOI: 10.17188/1286390
title: Materials Data on NdH12C2N7O13 by Materials Project

description: NdC2N3H4O13(NH2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and four NdC2N3H4O13 clusters. In each NdC2N3H4O13 cluster, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.29 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one O2- atom. The C–O bond length is 1.28 Å. There are three inequivalent N+0.43+ sites. In the first N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. In the second N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the third N+0.43+ site, N+0.43+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 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 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one C4+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N+0.43+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N+0.43+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N+0.43+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and one N+0.43+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one N+0.43+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C4+ atom.
DOI: 10.17188/1286392
title: Materials Data on MgH12(ClO5)2 by Materials Project

description: MgH12(O5Cl)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of two MgH12(O5Cl)2 sheets oriented in the (0, 0, 1) direction. Mg is bonded in an octahedral geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.09 Å) Mg–O bond lengths. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Both O–H bond lengths are 0.99 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent H and one Cl atom. The O–Cl bond length is 1.59 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.
DOI: 10.17188/1286393
title: Materials Data on NaNb14O36 by Materials Project

description: NaNb14O36 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded in a square co-planar geometry to four equivalent O atoms. All Na–O bond lengths are 2.55 Å. There are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.40 Å. In the second Nb site, Nb is bonded to six O atoms to form a mixture of distorted corner and edge-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.29 Å. In the third Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Nb–O bond distances ranging from 1.82–2.37 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are four shorter (1.96 Å) and two longer (2.08 Å) Nb–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the second O site, O is bonded in a linear geometry to two Nb atoms. In the third O site, O is bonded in a linear geometry to two Nb atoms. In the fourth O site, O is bonded in a linear geometry to two Nb atoms. In the fifth O site, O is bonded in a linear geometry to two Nb atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Nb atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to three equivalent Nb atoms. In the eighth O site, O is bonded in a linear geometry to two equivalent Nb atoms. In the ninth O site, O is bonded to two equivalent Na and two equivalent Nb atoms to form ONa2Nb2 tetrahedra that share corners with four equivalent ONa2Nb2 tetrahedra, an edgeedge with one ONa2Nb2 tetrahedra, and an edgeedge with one ONb4 trigonal pyramid. In the tenth O site, O is bonded to four Nb atoms to form distorted ONb4 trigonal pyramids that share corners with two equivalent ONb4 trigonal pyramids and an edgeedge with one ONa2Nb2 tetrahedra. In the eleventh O site, O is bonded in a linear geometry to two Nb atoms.
DOI: 10.17188/1286397
title: Materials Data on NaH2SeO4 by Materials Project

description: NaH2SeO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 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 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.67 Å) and two longer (1.81 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one H, and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.
DOI: 10.17188/1286399
title: Materials Data on Mg2PHO5 by Materials Project

description: Mg2(PO4)OH crystallizes in the trigonal P31m space group. The structure is three-dimensional and consists of one phosphorus oxide (po) molecule and one Mg12P5H3O29 framework. In the Mg12P5H3O29 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with two equivalent MgO6 pentagonal pyramids, corners with four PO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and a faceface with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.03–2.33 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 trigonal pyramids that share corners with two equivalent MgO6 pentagonal pyramids, corners with three PO4 tetrahedra, and corners with two equivalent MgO4 trigonal pyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.06 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 six equivalent MgO6 pentagonal pyramids and corners with three equivalent MgO4 trigonal pyramids. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent MgO6 pentagonal pyramids and corners with four equivalent MgO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (0.98 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded to two equivalent Mg2+, one P5+, and one H1+ atom to form distorted corner-sharing OMg2PH tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Mg2+ and one P5+ atom to form corner-sharing OMg3P tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mg2+ and one O2- atom. The O–O bond length is 1.53 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Mg2+ and one O2- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom.