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DOE OSTI2020

Materials Data on Hg4As2O7 by Materials Project

Hg4As2O7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted single-bond geometry to one O2- atom. The Hg–O bond length is 2.17 Å. In the second Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to one Hg2+ and four O2- atoms. The Hg–Hg bond length is 2.60 Å. There are a spread of Hg–O bond distances ranging from 2.31–2.98 Å. There are two inequivalent As3+ sites. In the first As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.84 Å. In the second As3+ site, As3+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Hg2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Hg2+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms.

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Materials Data on BrO2F by Materials Project

O2BrF is Ammonia-derived structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four O2BrF clusters. there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.63 Å. Br5+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. The Br–F bond length is 1.89 Å. F1- is bonded in a single-bond geometry to one Br5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on AsC18F17 by Materials Project

C3AsF2(CF)15 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of sixty fluoromethane molecules and four C3AsF2 clusters. In each C3AsF2 cluster, there are two inequivalent C+1.11+ sites. In the first C+1.11+ site, C+1.11+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.94 Å. In the second C+1.11+ site, C+1.11+ is bonded in a single-bond geometry to one As3- atom. The C–As bond length is 1.93 Å. As3- is bonded in a trigonal bipyramidal geometry to three C+1.11+ and two equivalent F1- atoms. Both As–F bond lengths are 1.83 Å. F1- is bonded in a single-bond geometry to one As3- atom.

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Materials Data on H12C4IN(OF)2 by Materials Project

N(CH3)4I(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four I(OF)2 clusters. In each I(OF)2 cluster, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I1- atom. The O–I bond length is 1.80 Å. I1- is bonded in a see-saw-like geometry to two O2- and two equivalent F1- atoms. Both I–F bond lengths are 2.06 Å. F1- is bonded in a single-bond geometry to one I1- atom.

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Materials Data on Sb2Au(XeF6)2 by Materials Project

AuSb2(XeF6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one AuSb2(XeF6)2 cluster. Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.77 Å. Au is bonded in a linear geometry to two equivalent Xe and two equivalent F atoms. Both Au–F bond lengths are 2.18 Å. Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–2.04 Å. There are six inequivalent F sites. In the first F site, F is bonded in a distorted bent 150 degrees geometry to one Au and one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom.

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Materials Data on SN by Materials Project

NS crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four NS clusters and four NS ribbons oriented in the (1, 0, 0) direction. In two of the NS clusters, N1+ is bonded in a single-bond geometry to one S1- atom. The N–S bond length is 1.48 Å. S1- is bonded in a single-bond geometry to one N1+ atom. In two of the NS clusters, there are three inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a distorted single-bond geometry to one S1- atom. The N–S bond length is 1.61 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.57 Å) and one longer (1.60 Å) N–S bond length. There are three inequivalent S1- sites. In the first S1- site, S1- is bonded in a water-like geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In one of the NS ribbons, there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.58 Å) and one longer (1.69 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.69 Å) N–S bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.72 Å) N–S bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.72 Å) N–S bond length. There are four inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. In the second S1- site, S1- is bonded in a distorted trigonal non-coplanar geometry to three N1+ atoms. In the third S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In the fourth S1- site, S1- is bonded in a distorted single-bond geometry to one N1+ atom. In three of the NS ribbons, there are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the second N1+ site, N1+ is bonded in a bent 150 degrees geometry to two S1- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms. In the second S1- site, S1- is bonded in a bent 120 degrees geometry to two N1+ atoms.

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Materials Data on Sr2LiN by Materials Project

LiSr2N crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two LiSr2N sheets oriented in the (0, 0, 1) direction. Li is bonded in a single-bond geometry to one N atom. The Li–N bond length is 1.97 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a single-bond geometry to one N atom. The Sr–N bond length is 2.41 Å. In the second Sr site, Sr is bonded in a rectangular see-saw-like geometry to four equivalent N atoms. All Sr–N bond lengths are 2.78 Å. N is bonded to one Li and five Sr atoms to form a mixture of distorted edge and corner-sharing NSr5Li octahedra. The corner-sharing octahedral tilt angles are 7°.

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Materials Data on H2S2O7 by Materials Project

H2S2O7 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four disulfuric acid molecules, four hydrogen peroxide molecules, four sulfino hydrogen sulfite molecules, and four H2S2O7 clusters. In each H2S2O7 cluster, 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 1.00 Å. In the second 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.69 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Mg6CoC by Materials Project

Mg6CoC crystallizes in the orthorhombic Amm2 space group. The structure is one-dimensional and consists of two Mg6CoC ribbons oriented in the (0, 0, 1) direction. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to one C atom. The Mg–C bond length is 2.25 Å. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Mg–C bond lengths are 2.73 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Co atoms. Both Mg–Co bond lengths are 2.54 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co and two equivalent C atoms. Both Mg–Co bond lengths are 2.60 Å. Both Mg–C bond lengths are 2.37 Å. Co is bonded to four Mg atoms to form distorted edge-sharing CoMg4 cuboctahedra. C is bonded in a 8-coordinate geometry to eight Mg atoms.

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Materials Data on Si2BH18C31SO3F23 by Materials Project

B(C)4(CH3)6Si2SO3(CF)20CF3 is Ammonia-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two boron molecules, two fluoroform molecules, forty fluoromethane molecules, eight methane molecules, twelve methane molecules, and two Si2SO3 clusters. In each Si2SO3 cluster, there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.84 Å. In the second Si4+ site, Si4+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.85 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.43 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

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Materials Data on HgC4Br3N by Materials Project

HgBr2C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four mercuric bromide molecules; two C4NBr clusters; and two C4NBr ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–C bond length is 1.26 Å. The C–Br bond length is 1.79 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.30 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.28 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each C4NBr ribbon, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.25 Å. The C–N bond length is 1.25 Å. In the second C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.81 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.24 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 2.60 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a linear geometry to two C1+ atoms.

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Materials Data on HgC4Br3N by Materials Project

Hg2C4NBr5C4NBr crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two C4NBr clusters and two Hg2C4NBr5 ribbons oriented in the (0, 0, 1) direction. In each C4NBr cluster, there are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.30 Å. The C–N bond length is 1.28 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the third C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.26 Å. In the fourth C1+ site, C1+ is bonded in a distorted linear geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.77 Å. N3- is bonded in a linear geometry to two C1+ atoms. Br1- is bonded in a single-bond geometry to one C1+ atom. In each Hg2C4NBr5 ribbon, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to four Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.46–3.60 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted trigonal bipyramidal geometry to one N3- and four Br1- atoms. The Hg–N bond length is 2.74 Å. There are a spread of Hg–Br bond distances ranging from 2.47–3.53 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one C1+ and one Br1- atom. The C–Br bond length is 1.76 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–C bond length is 1.32 Å. The C–N bond length is 1.19 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. N3- is bonded in a 2-coordinate geometry to one Hg2+ and one C1+ atom. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the second Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two Hg2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one C1+ atom. In the fifth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Hg2+ atoms.

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Materials Data on Bi4IBr3 by Materials Project

BiBiBr2Bi2IBr crystallizes in the orthorhombic Cmc2_1 space group. The structure is one-dimensional and consists of four bismuth molecules; four Bi2IBr ribbons oriented in the (1, 0, 0) direction; and four BiBr2 ribbons oriented in the (1, 0, 0) direction. In each Bi2IBr ribbon, there are two inequivalent Bi1+ sites. In the first Bi1+ site, Bi1+ is bonded in a distorted single-bond geometry to one I1- atom. The Bi–I bond length is 3.87 Å. In the second Bi1+ site, Bi1+ is bonded in a rectangular see-saw-like geometry to two equivalent I1- and two equivalent Br1- atoms. Both Bi–I bond lengths are 3.13 Å. Both Bi–Br bond lengths are 2.96 Å. I1- is bonded in a distorted L-shaped geometry to three Bi1+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In each BiBr2 ribbon, Bi1+ is bonded in a square co-planar geometry to four Br1- atoms. There are two shorter (2.95 Å) and two longer (2.96 Å) Bi–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Bi1+ atoms.

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Materials Data on Te(HO)6 by Materials Project

Te(OH)6 is Copper structured and crystallizes in the tetragonal I4/m space group. The structure is zero-dimensional and consists of two Te(OH)6 clusters. 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 0.96 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. Te6+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.87 Å) and four longer (1.95 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one H1+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Te6+ atom.

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Materials Data on H2O by Materials Project

H2O is alpha Pu-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve water molecules. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. O2- is bonded in a water-like geometry to two H1+ atoms. Both O–H bond lengths are 1.00 Å.

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Materials Data on Na3Mo9P(H5O17)2 by Materials Project

(Na3Mo9PH3O34)2(H2)7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional and consists of six hydrogen molecules, two H2 clusters, and one Na3Mo9PH3O34 framework. In each H2 cluster, there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one H1+ atom. The H–H bond length is 1.07 Å. In the second H1+ site, H1+ is bonded in a trigonal planar geometry to three equivalent H1+ atoms. In the Na3Mo9PH3O34 framework, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. There are three inequivalent Mo+5.56+ sites. In the first Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.46 Å. In the second Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.48 Å. In the third Mo+5.56+ site, Mo+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.48 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one Na1+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Mo+5.56+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+5.56+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo+5.56+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Mo+5.56+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to three equivalent Mo+5.56+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one Mo+5.56+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+5.56+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo+5.56+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Mo+5.56+ atoms.

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Materials Data on HgSb3XeF17 by Materials Project

XeHgSb3F17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeHgSb3F17 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a single-bond geometry to one Hg atom. The Xe–Hg bond length is 2.86 Å. Hg is bonded in a 5-coordinate geometry to one Xe and six F atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.65 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Hg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.

36 MATERIALS SCIENCE↗
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Materials Data on P4S3 by Materials Project

P4S3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four tetraphosphorus trisulfide molecules. there are three inequivalent P+1.50+ sites. In the first P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. In the second P+1.50+ site, P+1.50+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.12 Å. In the third P+1.50+ site, P+1.50+ is bonded in a single-bond geometry to one S2- atom. The P–S bond length is 2.10 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+1.50+ atoms.

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