cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1193254
title: Materials Data on Hf2Co4P3 by Materials Project

description: Hf2Co4P3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded in a 8-coordinate geometry to ten Co and six P atoms. There are a spread of Hf–Co bond distances ranging from 2.79–3.22 Å. There are two shorter (2.73 Å) and four longer (2.79 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 5-coordinate geometry to eight Co and five P atoms. There are a spread of Hf–Co bond distances ranging from 2.69–2.79 Å. There are one shorter (2.54 Å) and four longer (2.63 Å) Hf–P bond lengths. In the third Hf site, Hf is bonded in a 6-coordinate geometry to nine Co and six equivalent P atoms. There are six shorter (2.99 Å) and three longer (3.07 Å) Hf–Co bond lengths. All Hf–P bond lengths are 2.77 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are one shorter (2.18 Å) and three longer (2.28 Å) Co–P bond lengths. In the second Co site, Co is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are two shorter (2.20 Å) and two longer (2.30 Å) Co–P bond lengths. In the third Co site, Co is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Co–P bond distances ranging from 2.20–2.42 Å. In the fourth Co site, Co is bonded in a distorted trigonal planar geometry to six equivalent Hf and three equivalent P atoms. All Co–P bond lengths are 2.12 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Co atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Hf and five Co atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Hf and five Co atoms.
DOI: 10.17188/1193256
title: Materials Data on Ti4Si7Ni4 by Materials Project

description: Ti4Ni4Si7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to seven Si+2.86- atoms to form TiSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, an edgeedge with one TiSi7 pentagonal bipyramid, faces with four equivalent NiSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–Si bond distances ranging from 2.57–2.77 Å. In the second Ti3+ site, Ti3+ is bonded to seven Si+2.86- atoms to form distorted TiSi7 pentagonal bipyramids that share corners with eight equivalent NiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent TiSi7 pentagonal bipyramids, faces with four equivalent NiSi6 octahedra, and faces with six TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–Si bond distances ranging from 2.57–2.87 Å. Ni2+ is bonded to six Si+2.86- atoms to form distorted NiSi6 octahedra that share corners with six equivalent NiSi6 octahedra, corners with eight TiSi7 pentagonal bipyramids, edges with three equivalent NiSi6 octahedra, faces with two equivalent NiSi6 octahedra, and faces with four TiSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–41°. There are a spread of Ni–Si bond distances ranging from 2.33–2.38 Å. There are four inequivalent Si+2.86- sites. In the first Si+2.86- site, Si+2.86- is bonded in a 10-coordinate geometry to eight Ti3+ and two equivalent Si+2.86- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Si–Si bond lengths. In the second Si+2.86- site, Si+2.86- is bonded in a 2-coordinate geometry to four Ti3+ and four equivalent Ni2+ atoms. In the third Si+2.86- site, Si+2.86- is bonded in a 9-coordinate geometry to five Ti3+ and four equivalent Ni2+ atoms. In the fourth Si+2.86- site, Si+2.86- is bonded in a 6-coordinate geometry to one Ti3+, four equivalent Ni2+, and one Si+2.86- atom. The Si–Si bond length is 2.35 Å.
DOI: 10.17188/1193257
title: Materials Data on Ho2SiSeO4 by Materials Project

description: Ho2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Ho–Se bond lengths are 3.03 Å. There are a spread of Ho–O bond distances ranging from 2.34–2.43 Å. In the second Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.86 Å) and one longer (2.96 Å) Ho–Se bond lengths. There are a spread of Ho–O bond distances ranging from 2.38–2.54 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ho3+ and one Si4+ atom.
DOI: 10.17188/1193258
title: Materials Data on RbAgSe4 by Materials Project

description: RbAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.35 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Rb1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag1+, and two Se+0.50- atoms.
DOI: 10.17188/1193259
title: Materials Data on NpMn2 by Materials Project

description: NpMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Np is bonded in a 12-coordinate geometry to four equivalent Np and twelve equivalent Mn atoms. All Np–Np bond lengths are 3.01 Å. All Np–Mn bond lengths are 2.88 Å. Mn is bonded to six equivalent Np and six equivalent Mn atoms to form a mixture of face, edge, and corner-sharing MnNp6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.46 Å.
DOI: 10.17188/1193260
title: Materials Data on KZnPO4 by Materials Project

description: KZnPO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.81 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.96 Å) and one longer (1.97 Å) Zn–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1193261
title: Materials Data on K3AsSe3 by Materials Project

description: K3AsSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are three shorter (3.30 Å) and three longer (3.47 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are three shorter (3.33 Å) and three longer (3.42 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–63°. There are three shorter (3.52 Å) and three longer (3.75 Å) K–Se bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.44 Å. Se2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, face, and corner-sharing SeK6As pentagonal bipyramids.
DOI: 10.17188/1193262
title: Materials Data on LuCu(BO2)5 by Materials Project

description: LuCu(BO2)5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.21 Å) and four longer (2.47 Å) Lu–O bond lengths. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.00 Å) and two longer (2.47 Å) Cu–O bond lengths. There are two inequivalent B3+ sites. In the first 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 1.35–1.40 Å. In the second B3+ site, B3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All B–O bond lengths are 1.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Lu3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and two equivalent B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Lu3+, one Cu2+, and one B3+ atom.
DOI: 10.17188/1193263
title: Materials Data on Ca2ZnGe2O7 by Materials Project

description: Ca2ZnGe2O7 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.84 Å. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Zn–O bond lengths are 1.96 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Zn2+, and one Ge4+ atom. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OCa3Ge tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCa2Ge2 tetrahedra.
DOI: 10.17188/1193264
title: Materials Data on Na4Si23 by Materials Project

description: Na4Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight equivalent Si+0.17- atoms. All Na–Si bond lengths are 3.45 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to twenty Si+0.17- atoms. There are eight shorter (3.27 Å) and twelve longer (3.37 Å) Na–Si bond lengths. There are three inequivalent Si+0.17- sites. In the first Si+0.17- site, Si+0.17- is bonded in a distorted pentagonal planar geometry to one Na1+ and four Si+0.17- atoms. There are one shorter (2.34 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si+0.17- site, Si+0.17- is bonded in a tetrahedral geometry to four equivalent Si+0.17- atoms. All Si–Si bond lengths are 2.39 Å. In the third Si+0.17- site, Si+0.17- is bonded in a 4-coordinate geometry to three Na1+ and four Si+0.17- atoms. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1193265
title: Materials Data on LaSi by Materials Project

description: LaSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of La–Si bond distances ranging from 3.15–3.30 Å. Si is bonded in a 9-coordinate geometry to seven equivalent La and two equivalent Si atoms. Both Si–Si bond lengths are 2.52 Å.
DOI: 10.17188/1193266
title: Materials Data on ErGe2Ir by Materials Project

description: ErIrGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Ir and nine Ge atoms. There are four shorter (3.23 Å) and two longer (3.29 Å) Er–Ir bond lengths. There are a spread of Er–Ge bond distances ranging from 2.94–3.51 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to four equivalent Ir and ten Ge atoms. All Er–Ir bond lengths are 3.16 Å. There are a spread of Er–Ge bond distances ranging from 3.23–3.41 Å. Ir is bonded in a 10-coordinate geometry to five Er and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.62 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Er, three equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.71 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Er, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.48 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to five Er and two equivalent Ir atoms.
DOI: 10.17188/1193267
title: Materials Data on K2Se5 by Materials Project

description: K2Se5 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.40- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.75 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.40- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.65 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 4-coordinate geometry to one K1+ and three Se+0.40- atoms. There are a spread of Se–Se bond distances ranging from 2.40–3.10 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.40- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to four K1+ and two Se+0.40- atoms. In the fourth Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.40- atoms. The Se–Se bond length is 2.36 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five K1+ and one Se+0.40- atom.
DOI: 10.17188/1193268
title: Materials Data on Cu2Te by Materials Project

description: Cu2Te crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Cu2Te sheet oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 7-coordinate geometry to four equivalent Cu1+ and three equivalent Te2- atoms. There are three shorter (2.48 Å) and one longer (2.59 Å) Cu–Cu bond lengths. All Cu–Te bond lengths are 2.67 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Cu1+ atoms.
DOI: 10.17188/1193269
title: Materials Data on Sm2SiSeO4 by Materials Project

description: Sm2SiSeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and six O2- atoms. Both Sm–Se bond lengths are 3.12 Å. There are a spread of Sm–O bond distances ranging from 2.44–2.49 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to two equivalent Se2- and six O2- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Sm–Se bond lengths. There are four shorter (2.46 Å) and two longer (2.57 Å) Sm–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. Se2- is bonded in a 4-coordinate geometry to four Sm3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sm3+ and one Si4+ atom.
DOI: 10.17188/1193270
title: Materials Data on Rb2MoS4 by Materials Project

description: Rb2MoS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Rb–S bond distances ranging from 3.34–3.67 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.92 Å. Mo6+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Mo–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Rb1+ and one Mo6+ atom.
DOI: 10.17188/1193271
title: Materials Data on In3Rh by Materials Project

description: RhIn3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Rh is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.69 Å) and four longer (2.81 Å) Rh–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a linear geometry to two equivalent Rh atoms. In the second In site, In is bonded in a 1-coordinate geometry to three equivalent Rh atoms.
DOI: 10.17188/1193272
title: Materials Data on Na2Ge2Se5 by Materials Project

description: Na2Ge2Se5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.13–3.55 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 3.06–3.56 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.32–2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form corner-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.33–2.41 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+ and one Ge4+ atom to form distorted SeNa3Ge trigonal pyramids that share corners with six equivalent SeNa4Ge square pyramids and corners with two equivalent SeNa3Ge trigonal pyramids. In the second Se2- site, Se2- is bonded to four Na1+ and one Ge4+ atom to form distorted SeNa4Ge square pyramids that share corners with six equivalent SeNa3Ge trigonal pyramids and edges with two equivalent SeNa4Ge square pyramids. In the third Se2- site, Se2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Na1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted square co-planar geometry to two equivalent Na1+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1193273
title: Materials Data on Mg(PO3)2 by Materials Project

description: Mg(PO3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are two shorter (2.05 Å) and four longer (2.12 Å) Mg–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom.