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DOE OSTI2020

Materials Data on BH5CSN2 by Materials Project

BCN2H5S crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCN2H5S clusters. B3+ is bonded in a tetrahedral geometry to two N3- and two equivalent H+0.60+ atoms. There is one shorter (1.51 Å) and one longer (1.61 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. C2+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.61 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one B3+ and one C2+ atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.60+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3+ atom. S2- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SbN3Cl4 by Materials Project

SbN3Cl4 is Protactinium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SbN3Cl4 clusters. Sb5+ is bonded to two equivalent N+0.33- and four Cl1- atoms to form edge-sharing SbN2Cl4 octahedra. Both Sb–N bond lengths are 2.26 Å. There are a spread of Sb–Cl bond distances ranging from 2.35–2.37 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. The N–N bond length is 1.14 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.24 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Sb5+ and one N+0.33- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

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Materials Data on H3ClO5 by Materials Project

H3OClO4 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four H3OClO4 clusters. there are three inequivalent H sites. In the first H site, H is bonded in a bent 150 degrees geometry to two O atoms. There is one shorter (1.08 Å) and one longer (1.37 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 0.97 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. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SeBr4 by Materials Project

SeBr4 is alpha La structured and crystallizes in the trigonal P31c space group. The structure is zero-dimensional and consists of four SeBr4 clusters. there are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are a spread of Se–Br bond distances ranging from 2.40–3.00 Å. In the second Se2- site, Se2- is bonded to six Br+0.50+ atoms to form distorted edge-sharing SeBr6 octahedra. There are three shorter (2.40 Å) and three longer (2.97 Å) Se–Br bond lengths. There are six inequivalent Br+0.50+ sites. In the first Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the second Br+0.50+ site, Br+0.50+ is bonded in a distorted T-shaped geometry to three equivalent Se2- atoms. In the third Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the fourth Br+0.50+ site, Br+0.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. In the fifth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom. In the sixth Br+0.50+ site, Br+0.50+ is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on TcC5ClO5 by Materials Project

TcC5O5Cl is beta Sn-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four TcC5O5Cl clusters. Tc1- is bonded in an octahedral geometry to five C+2.40+ and one Cl1- atom. There are a spread of Tc–C bond distances ranging from 1.92–2.02 Å. The Tc–Cl bond length is 2.51 Å. There are three inequivalent C+2.40+ sites. In the first C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.15 Å. In the third C+2.40+ site, C+2.40+ is bonded in a linear geometry to one Tc1- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.40+ atom. Cl1- is bonded in a single-bond geometry to one Tc1- atom.

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Materials Data on Hg2C3I5N by Materials Project

(HgI2)2C3NI crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four C3NI clusters and four HgI2 ribbons oriented in the (0, 0, 1) direction. In each C3NI cluster, there are three inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to one C+1.33+ and one N3- atom. The C–C bond length is 1.22 Å. The C–N bond length is 1.30 Å. In the second C+1.33+ site, C+1.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one C+1.33+ and one I1- atom. The C–I bond length is 1.97 Å. N3- is bonded in a linear geometry to two C+1.33+ atoms. I1- is bonded in a single-bond geometry to one C+1.33+ atom. In each HgI2 ribbon, Hg2+ is bonded in a distorted T-shaped geometry to three I1- atoms. There are a spread of Hg–I bond distances ranging from 2.64–3.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Rb9O2 by Materials Project

Rb9O2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two Rb9O2 clusters. there are six inequivalent Rb sites. In the first Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. In the second Rb site, Rb is bonded in an L-shaped geometry to two O atoms. Both Rb–O bond lengths are 2.86 Å. In the third Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.72 Å. In the fourth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.74 Å. In the fifth Rb site, Rb is bonded in an L-shaped geometry to two O atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a single-bond geometry to one O atom. The Rb–O bond length is 2.73 Å. There are two inequivalent O sites. In the first O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra. In the second O site, O is bonded to six Rb atoms to form face-sharing ORb6 octahedra.

36 MATERIALS SCIENCE↗
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Materials Data on AsS by Materials Project

SAs crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SAs clusters. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.27–2.30 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.29 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.26 Å) and one longer (2.30 Å) As–S bond lengths. In the fourth As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.21 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the second S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

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Materials Data on Bi2NO6 by Materials Project

Bi2O3NO3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of four NO3 clusters and two Bi2O3 sheets oriented in the (0, 0, 1) direction. In each NO3 cluster, N5+ is bonded in a distorted single-bond geometry to three O2- atoms. There is one shorter (1.15 Å) and two longer (2.16 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one N5+ and one O2- atom. The O–O bond length is 1.28 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In each Bi2O3 sheet, there are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.13 Å) and two longer (2.14 Å) Bi–O bond lengths. In the second Bi+3.50+ site, Bi+3.50+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.17–2.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi+3.50+ atoms. In the second O2- site, O2- is bonded in an L-shaped geometry to two Bi+3.50+ atoms.

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Materials Data on AsS by Materials Project

SAs is High Pressure (4-7GPa) Tellurium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SAs clusters. there are four inequivalent As2+ sites. In the first As2+ site, As2+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.30 Å. In the second As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) As–S bond lengths. In the third As2+ site, As2+ is bonded in a single-bond geometry to one S2- atom. The As–S bond length is 2.22 Å. In the fourth As2+ site, As2+ is bonded in a water-like geometry to two S2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to two As2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two As2+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two As2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ReNCl4O3 by Materials Project

ReNO3Cl4 is alpha Np structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ReNO3Cl4 clusters. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There is one shorter (1.71 Å) and one longer (1.73 Å) Re–O bond length. There are a spread of Re–Cl bond distances ranging from 2.29–2.93 Å. N5+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.34 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In four of the ReNO3Cl4 clusters, Re5+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. Both Re–O bond lengths are 1.72 Å. There are a spread of Re–Cl bond distances ranging from 2.30–2.61 Å. N5+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The N–O bond length is 1.13 Å. The N–Cl bond length is 2.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Re5+ and one N5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on TiSCl6O by Materials Project

TiSOCl6 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.34 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) S–Cl bond lengths. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on ReCNCl3O2 by Materials Project

ReCNO2Cl3 is Copper structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four ReCNO2Cl3 clusters. Re6+ is bonded in a distorted trigonal planar geometry to three Cl1- atoms. There are one shorter (2.23 Å) and two longer (2.26 Å) Re–Cl bond lengths. C4+ is bonded in a linear geometry to two O2- atoms. Both C–O bond lengths are 1.18 Å. N3- is bonded in a distorted see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (3.09 Å) and one longer (3.13 Å) N–O bond lengths. There are one shorter (3.24 Å) and one longer (3.39 Å) N–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N3- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and one N3- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and one N3- atom.

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Materials Data on WOF4 by Materials Project

WOF4 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two WOF4 clusters. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. Both W–O bond lengths are 1.92 Å. There is three shorter (1.88 Å) and one longer (1.89 Å) W–F bond length. In the second W6+ site, W6+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing WO2F4 octahedra. The corner-sharing octahedral tilt angles are 1°. Both W–O bond lengths are 1.92 Å. All W–F bond lengths are 1.89 Å. O2- is bonded in a linear geometry to two W6+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSCl6O by Materials Project

HfSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two HfSOCl6 clusters. Hf4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing HfCl5O octahedra. The Hf–O bond length is 2.30 Å. There are a spread of Hf–Cl bond distances ranging from 2.34–2.60 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Hf4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hf4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Hf4+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on IN3 by Materials Project

IN3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two IN3 clusters. there are five inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a 1-coordinate geometry to one N+0.33+ atom. The N–N bond length is 1.26 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to two N+0.33+ atoms. There is one shorter (1.30 Å) and one longer (1.31 Å) N–N bond length. In the third N+0.33+ site, N+0.33+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one I1- atom. The N–N bond length is 1.27 Å. The N–I bond length is 2.91 Å. In the fourth N+0.33+ site, N+0.33+ is bonded in a distorted bent 120 degrees geometry to two N+0.33+ atoms. The N–N bond length is 1.31 Å. In the fifth N+0.33+ site, N+0.33+ is bonded in a distorted trigonal planar geometry to two N+0.33+ and one I1- atom. The N–I bond length is 2.91 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one N+0.33+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one N+0.33+ atom.

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Materials Data on ZrSCl6O by Materials Project

ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.64 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.48 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) S–Cl bond lengths. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

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Materials Data on P3Se4I by Materials Project

P3Se4I crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P3Se4I clusters. there are three inequivalent P3+ sites. In the first P3+ site, P3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.24 Å) and two longer (2.29 Å) P–Se bond lengths. In the second P3+ site, P3+ is bonded in a water-like geometry to one Se2- and one I1- atom. The P–Se bond length is 2.28 Å. The P–I bond length is 2.54 Å. In the third P3+ site, P3+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.25 Å) and one longer (2.29 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in an L-shaped geometry to two P3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two P3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one P3+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the fourth Se2- site, Se2- is bonded in a distorted single-bond geometry to one P3+ and one Se2- atom. I1- is bonded in a single-bond geometry to one P3+ atom.

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