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DOE OSTI2020

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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Materials Data on YbBrO by Materials Project

YbOBr crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one YbOBr sheet oriented in the (0, 0, 1) direction. Yb3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Yb–O bond lengths are 2.27 Å. All Yb–Br bond lengths are 3.11 Å. O2- is bonded to four equivalent Yb3+ atoms to form a mixture of corner and edge-sharing OYb4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four equivalent Yb3+ atoms.

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Materials Data on Fe2C by Materials Project

Fe2C crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one Fe2C sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded in a distorted trigonal planar geometry to three equivalent C4- atoms. All Fe–C bond lengths are 2.14 Å. C4- is bonded in a hexagonal planar geometry to six equivalent Fe2+ atoms.

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Materials Data on KHgC2 by Materials Project

KC2Hg crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Hg sheets oriented in the (0, 0, 1) direction and four KC2 sheets oriented in the (0, 0, 1) direction. In each Hg sheet, Hg1+ is bonded in a trigonal planar geometry to three equivalent Hg1+ atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Hg–Hg bond lengths. In each KC2 sheet, K1+ is bonded in a distorted square co-planar geometry to four equivalent C1- atoms. All K–C bond lengths are 3.21 Å. C1- is bonded in a distorted square co-planar geometry to two equivalent K1+ and two equivalent C1- atoms. There is one shorter (1.29 Å) and one longer (1.30 Å) C–C bond length.

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Materials Data on NpBr3 by Materials Project

NpBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpBr3 sheets oriented in the (0, 1, 0) direction. Np3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Np–Br bond distances ranging from 2.90–3.20 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Np3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Np3+ atoms.

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Materials Data on GdCBr by Materials Project

GdCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one GdCBr sheet oriented in the (0, 0, 1) direction. Gd3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Gd–C bond distances ranging from 2.37–2.68 Å. There are two shorter (2.93 Å) and one longer (3.09 Å) Gd–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Gd3+ and one C2- atom. The C–C bond length is 1.33 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Gd3+ atoms.

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Materials Data on Hf2Te by Materials Project

Hf2Te crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Hf2Te sheet oriented in the (0, 0, 1) direction. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (3.13 Å) and one longer (3.16 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded to five Te atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. All Hf–Te bond lengths are 2.92 Å. In the third Hf site, Hf is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.94 Å) and one longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Hf–Te bond lengths are 2.95 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms. In the second Te site, Te is bonded in a distorted hexagonal planar geometry to six Hf atoms.

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Materials Data on CrBr2 by Materials Project

CrBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrBr2 sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six equivalent Br1- atoms to form edge-sharing CrBr6 octahedra. There are four shorter (2.55 Å) and two longer (3.20 Å) Cr–Br bond lengths. Br1- is bonded in a 2-coordinate geometry to three equivalent Cr2+ atoms.

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Materials Data on Nb3TeI7 by Materials Project

Nb3TeI7 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Nb3TeI7 sheet oriented in the (0, 0, 1) direction. Nb3+ is bonded to one Te2- and five I1- atoms to form distorted edge-sharing NbTeI5 octahedra. The Nb–Te bond length is 2.74 Å. There are a spread of Nb–I bond distances ranging from 2.76–3.07 Å. Te2- is bonded in a 12-coordinate geometry to three equivalent Nb3+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Nb3+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two equivalent Nb3+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb3+ atoms.

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Materials Data on Hg4AsI5 by Materials Project

Hg4AsI5 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Hg4AsI5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.74 Å. In the second Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.67 Å. In the third Hg2+ site, Hg2+ is bonded to one As3- and five I1- atoms to form a mixture of distorted edge, face, and corner-sharing HgAsI5 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. The Hg–As bond length is 2.57 Å. There are a spread of Hg–I bond distances ranging from 2.70–3.69 Å. As3- is bonded in a tetrahedral geometry to four Hg2+ atoms. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three Hg2+ atoms. In the fourth I1- site, I1- is bonded in a 8-coordinate geometry to eight Hg2+ atoms.

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