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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Hg3(PO4)2 by Materials Project

Hg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to five O2- atoms to form distorted HgO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent HgO5 square pyramids. There are a spread of Hg–O bond distances ranging from 2.16–2.61 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.62 Å. In the third Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.99 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 two equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Hg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(PO3)2 by Materials Project

Hg(PO3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.63 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are six 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 bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2P2O7 by Materials Project

Hg2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.24–2.62 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.17–2.84 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 three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3PO4 by Materials Project

Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3PO4 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.69 Å. In the second Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.23–2.76 Å. In the third Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.87 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg4P2O7 by Materials Project

(Hg2)2P2O7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one (Hg2)2P2O7 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.58 Å. In the second Hg1+ site, Hg1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.63 Å) Hg–O bond lengths. P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg7(PO5)2 by Materials Project

Hg7(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.24–2.70 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.28–2.68 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.29–2.43 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg+1.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four Hg+1.43+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg9(PO4)4 by Materials Project

Hg9(PO4)4 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.19–2.67 Å. In the second Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.53 Å. In the third Hg2+ site, Hg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P+3.50+ site, P+3.50+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.52 Å) and three longer (1.59 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P+3.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P+3.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3PO4 by Materials Project

Hg3PO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg3PO4 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.37–2.47 Å. In the second Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.79 Å. In the third Hg1+ site, Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.17 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Hg1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2PO4 by Materials Project

Hg2PO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.60 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.26–2.49 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 (1.54 Å) and two longer (1.57 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 (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Hg+1.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2P2O7 by Materials Project

Hg2P2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six O2- atoms to form HgO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one HgO6 octahedra. There are a spread of Hg–O bond distances ranging from 2.25–2.59 Å. In the second Hg2+ site, Hg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hg–O bond distances ranging from 2.31–2.81 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 three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of P–O bond distances ranging from 1.54–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent HgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Hg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Hg2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗