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DOE OSTI2020

Materials Data on SnS by Materials Project

SnS crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnS sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded to five equivalent S2- atoms to form a mixture of edge and corner-sharing SnS5 square pyramids. There are one shorter (2.60 Å) and four longer (2.92 Å) Sn–S bond lengths. S2- is bonded to five equivalent Sn2+ atoms to form a mixture of edge and corner-sharing SSn5 square pyramids.

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Materials Data on ScIO by Materials Project

ScOI crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ScOI sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 4-coordinate geometry to four O2- and three I1- atoms. There are three shorter (2.12 Å) and one longer (2.13 Å) Sc–O bond lengths. There are one shorter (2.91 Å) and two longer (3.29 Å) Sc–I bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to four O2- and three I1- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.13 Å. There are one shorter (2.93 Å) and two longer (3.27 Å) Sc–I bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.34 Å. In the second O2- site, O2- is bonded to four Sc3+ and one I1- atom to form a mixture of distorted edge and corner-sharing OSc4I tetrahedra. The O–I bond length is 3.32 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 6-coordinate geometry to four Sc3+ and two O2- atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Sc3+ atoms.

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Materials Data on NaAs4BrO6 by Materials Project

NaAs4O6Br crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaAs4O6Br sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Na–O bond distances ranging from 2.57–2.80 Å. The Na–Br bond length is 3.25 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.83 Å) and two longer (1.85 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.85 Å) and one longer (1.87 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two As3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Br1- is bonded in a 1-coordinate geometry to one Na1+ atom.

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Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to two equivalent S2- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing LuS2Br4 octahedra. The corner-sharing octahedral tilt angles are 32°. Both Lu–S bond lengths are 2.45 Å. There are two shorter (2.93 Å) and two longer (3.10 Å) Lu–Br bond lengths. S2- is bonded in a water-like geometry to two equivalent Lu3+ atoms. Br1- is bonded to four equivalent Lu3+ atoms to form a mixture of distorted edge and corner-sharing BrLu4 trigonal pyramids.

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Materials Data on NbCoTe2 by Materials Project

NbCoTe2 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two NbCoTe2 sheets oriented in the (0, 1, 0) direction. Nb2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.83 Å) and two longer (2.86 Å) Nb–Te bond lengths. Co2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Co–Te bond distances ranging from 2.55–2.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Co2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Nb2+ and two equivalent Co2+ atoms.

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Materials Data on AgCN3O2 by Materials Project

AgCN3O2 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of two AgCN3O2 sheets oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 7-coordinate geometry to two N+0.33- and one O2- atom. There are one shorter (2.16 Å) and one longer (2.24 Å) Ag–N bond lengths. The Ag–O bond length is 2.58 Å. C4+ is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted linear geometry to one Ag1+ and one C4+ atom. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Ag1+, one C4+, and one N+0.33- atom. The N–N bond length is 1.38 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to one N+0.33- and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ag1+ and one N+0.33- atom.

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Materials Data on Sb2O3 by Materials Project

Sb2O3 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Sb2O3 sheet oriented in the (0, 1, 0) direction. Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb3+ atoms.

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Materials Data on LaPb6BrO7 by Materials Project

LaPb6O7Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaPb6O7Br sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.63 Å) La–O bond lengths. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent Br1- atoms. There are one shorter (2.26 Å) and two longer (2.33 Å) Pb–O bond lengths. Both Pb–Br bond lengths are 3.39 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–2.55 Å. In the third Pb2+ site, Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.22 Å) and one longer (2.26 Å) Pb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two Pb2+ atoms to form a mixture of edge and corner-sharing OLa2Pb2 tetrahedra. In the second O2- site, O2- is bonded to one La3+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OLaPb3 tetrahedra. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Pb2+ atoms. Br1- is bonded in a distorted square co-planar geometry to four equivalent Pb2+ atoms.

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Materials Data on CrAgS2 by Materials Project

AgCrS2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgCrS2 sheets oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form distorted edge-sharing CrS6 pentagonal pyramids. There are three shorter (2.27 Å) and three longer (2.28 Å) Cr–S bond lengths. Ag1+ is bonded in a distorted single-bond geometry to one S2- atom. The Ag–S bond length is 3.09 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Cr3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Cr3+ atoms.

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Materials Data on AgPb4ClO4 by Materials Project

AgPb4O4Cl crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one AgPb4O4Cl sheet oriented in the (0, 0, 1) direction. Ag1+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. All Ag–O bond lengths are 2.52 Å. The Ag–Cl bond length is 2.56 Å. Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.30 Å. O2- is bonded to one Ag1+ and three equivalent Pb2+ atoms to form a mixture of edge and corner-sharing OAgPb3 trigonal pyramids. Cl1- is bonded in a distorted single-bond geometry to one Ag1+ atom.

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Materials Data on Y9C4I8O by Materials Project

Y9C4OI8 crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one Y9C4OI8 sheet oriented in the (0, 1, 0) direction. there are five inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.49 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.00 Å) and two longer (3.34 Å) Y–I bond lengths. In the second Y site, Y is bonded to three equivalent C and three I atoms to form a mixture of distorted corner and edge-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.57 Å) and two longer (2.60 Å) Y–C bond lengths. There are two shorter (3.13 Å) and one longer (3.26 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.67 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.47 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.08 Å) and one longer (3.67 Å) Y–I bond lengths. In the fifth Y site, Y is bonded to three C and three I atoms to form a mixture of distorted corner and edge-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 1°. There are one shorter (2.53 Å) and two longer (2.58 Å) Y–C bond lengths. There are one shorter (3.08 Å) and two longer (3.26 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. In the second C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are five inequivalent I sites. In the first I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the second I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the third I site, I is bonded in a 1-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fifth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

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Materials Data on Sn2SbS2I3 by Materials Project

Sn2SbS2I3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Sn2SbS2I3 sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.62 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.42 Å. Sb3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six I1- atoms. Both Sb–S bond lengths are 2.81 Å. There are two shorter (3.03 Å) and four longer (3.49 Å) Sb–I bond lengths. S2- is bonded to three equivalent Sn2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing SSn3Sb tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sn2+ and two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.

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Materials Data on CuGeO3 by Materials Project

CuGeO3 crystallizes in the orthorhombic Pbam space group. The structure is two-dimensional and consists of two CuGeO3 sheets oriented in the (0, 1, 0) direction. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Ge4+ atoms.

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Materials Data on As3Pb2ClO6 by Materials Project

Pb2As3O6Cl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pb2As3O6Cl sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are one shorter (2.33 Å) and two longer (2.36 Å) Pb–O bond lengths. Both Pb–Cl bond lengths are 3.53 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.57–2.92 Å. The Pb–Cl bond length is 3.12 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.84 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.79 Å) and one longer (1.89 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.88 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and two As3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two As3+ atoms. Cl1- is bonded in a 1-coordinate geometry to three Pb2+ atoms.

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Materials Data on Hg2PO3F by Materials Project

Hg2PO3F crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two Hg2PO3F sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Hg–O bond distances ranging from 2.38–2.55 Å. P5+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.52 Å) and two longer (1.54 Å) P–O bond length. The P–F bond length is 1.60 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Hg1+ and one P5+ atom. F1- is bonded in a single-bond geometry to one P5+ atom.

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Materials Data on SbOF by Materials Project

SbOF crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two SbOF sheets oriented in the (0, 0, 1) direction. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are two shorter (2.04 Å) and one longer (2.33 Å) Sb–O bond lengths. The Sb–F bond length is 2.07 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.03–2.36 Å. The Sb–F bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

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Materials Data on Cs4CO4 by Materials Project

Cs4CO4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Cs4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.69 Å. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.43 Å) and two longer (1.44 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one C4+ atom.

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Materials Data on B2TeO5 by Materials Project

B2TeO5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two B2TeO5 sheets oriented in the (1, 0, 0) direction. 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 1.36–1.41 Å. In the second 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 1.37–1.40 Å. Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.95–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

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