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At least 1,711 records · Page 95
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DOE OSTI2017

Materials Data on LiH2IO by Materials Project

LiH2OI crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one LiH2OI sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.12 Å) and one longer (2.13 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. In the second Li1+ site, Li1+ is bonded in a distorted linear geometry to two O2- and four I1- atoms. There are one shorter (2.08 Å) and one longer (2.11 Å) Li–O bond lengths. All Li–I bond lengths are 3.06 Å. 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 0.99 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. In the second O2- site, O2- is bonded to two Li1+ and two equivalent H1+ atoms to form distorted corner-sharing OLi2H2 tetrahedra. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgH2NCl by Materials Project

HgNH2Cl crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one HgNH2Cl sheet oriented in the (0, 1, 0) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent N3- and four equivalent Cl1- atoms. Both Hg–N bond lengths are 2.12 Å. All Hg–Cl bond lengths are 3.15 Å. N3- is bonded in a distorted water-like geometry to two equivalent Hg2+ and two equivalent H1+ atoms. Both N–H bond lengths are 1.03 Å. H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaH3NF3 by Materials Project

GaNH3F3 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of two GaNH3F3 sheets oriented in the (0, 1, 0) direction. Ga3+ is bonded to one N3- and five F1- atoms to form corner-sharing GaNF5 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. The Ga–N bond length is 1.98 Å. There are a spread of Ga–F bond distances ranging from 1.87–1.97 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Ga3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Ga3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CoO3 by Materials Project

Sr2CoO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sr2CoO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to five O2- atoms to form SrO5 square pyramids that share corners with five equivalent SrO5 square pyramids, edges with four equivalent CoO6 octahedra, and edges with four equivalent SrO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.26–2.52 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with eight equivalent SrO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Co–O bond distances ranging from 2.06–2.52 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Co2+ atoms to form OSr2Co4 octahedra that share corners with four equivalent OSr2Co4 octahedra, edges with four equivalent OSr2Co4 octahedra, and edges with eight equivalent OSr4Co square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and one Co2+ atom to form OSr4Co square pyramids that share corners with five equivalent OSr4Co square pyramids, edges with four equivalent OSr2Co4 octahedra, and edges with four equivalent OSr4Co square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaTiO3 by Materials Project

BaTiO3 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two BaTiO3 sheets oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.56 Å) and four longer (3.07 Å) Ba–O bond lengths. Ti4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.82 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuIO by Materials Project

PuOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PuOI sheet oriented in the (0, 0, 1) direction. Pu3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Pu–O bond lengths are 2.32 Å. All Pu–I bond lengths are 3.41 Å. O2- is bonded to four equivalent Pu3+ atoms to form a mixture of edge and corner-sharing OPu4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBiO3 by Materials Project

BiFeO3 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three BiFeO3 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.81 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO2 by Materials Project

TiO2 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.63–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to four O2- atoms to form corner-sharing TiO4 tetrahedra. There is two shorter (1.81 Å) and two longer (1.87 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbSe2Br by Materials Project

MnSbSe2Br crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of two MnSbSe2Br sheets oriented in the (0, 0, 1) direction. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with four SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, edges with two SbSe5Br octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mn–Se bond distances ranging from 2.68–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.64 Å) and two longer (2.84 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.61 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 square pyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 square pyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.64 Å) and two longer (2.87 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a square co-planar geometry to two Se2- and two Br1- atoms. There are one shorter (2.96 Å) and one longer (3.04 Å) Mn–Se bond lengths. Both Mn–Br bond lengths are 2.37 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.10 Å. The Sb–Br bond length is 3.39 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent MnSe3Br2 square pyramids, edges with two equivalent MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, and edges with two equivalent SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.66–3.08 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- and one Br1- atom to form distorted SbSe5Br octahedra that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 square pyramids, an edgeedge with one MnSe6 octahedra, edges with two equivalent SbSe5Br octahedra, edges with two equivalent SbSe5 square pyramids, and a faceface with one MnSe3Br2 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.65–3.09 Å. The Sb–Br bond length is 3.40 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the fifth Se2- site, Se2- is bonded to two equivalent Mn2+ and three Sb3+ atoms to form a mixture of edge and corner-sharing SeMn2Sb3 square pyramids. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mn2+ and three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mn2+ and one Sb3+ atom. In the second Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Mn2+ atoms. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Mn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re6Te7Se8 by Materials Project

Re6Te7Se8 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Re6Te7Se8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are a spread of Re–Se bond distances ranging from 2.53–2.56 Å. In the second Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.76 Å. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. In the third Re5+ site, Re5+ is bonded to one Te2- and four Se2- atoms to form edge-sharing ReTeSe4 square pyramids. The Re–Te bond length is 2.77 Å. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.05 Å. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ and one Te2- atom. The Te–Te bond length is 3.02 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four Te2- atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Re5+ atom. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re5+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeIO3 by Materials Project

BiTeO3I crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOI sheet oriented in the (0, 0, 1) direction and two BiTe2O5I sheets oriented in the (0, 0, 1) direction. In the BiOI sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each BiTe2O5I sheet, Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.56–2.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent BiO12 cuboctahedra. There are one shorter (2.00 Å) and four longer (2.04 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Te–O bond lengths are 2.18 Å. All Te–I bond lengths are 3.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded to two equivalent Bi3+, two equivalent Te4+, and two equivalent I1- atoms to form a mixture of distorted edge, face, and corner-sharing OBi2Te2I2 tetrahedra. Both O–I bond lengths are 3.53 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaCO4 by Materials Project

LaKOCO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K2O2 sheet oriented in the (0, 0, 1) direction and one LaCO3 sheet oriented in the (0, 0, 1) direction. In the K2O2 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the second O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the third O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the fourth O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the LaCO3 sheet, there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Hg by Materials Project

HgBa2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two HgBa2 sheets oriented in the (0, 0, 1) direction. Ba is bonded in a 4-coordinate geometry to four equivalent Hg atoms. All Ba–Hg bond lengths are 3.62 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsPO4 by Materials Project

AsPO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsPO4 sheets oriented in the (0, 0, 1) direction. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.84 Å) and two longer (1.85 Å) As–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one As3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one As3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2P3O10 by Materials Project

Sn2P3O10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sn2P3O10 sheets oriented in the (0, 0, 1) direction. Sn+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.16–2.37 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 is two shorter (1.51 Å) and two longer (1.60 Å) P–O bond length. 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 1.53–1.65 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to one Sn+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one SiO2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.53–1.64 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuGe2P3 by Materials Project

CuGe2P3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two CuGe2P3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.20 Å. In the second Cu1+ site, Cu1+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.29 Å) Cu–P bond lengths. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a trigonal non-coplanar geometry to three P3- atoms. There are two shorter (2.32 Å) and one longer (2.33 Å) Ge–P bond lengths. In the second Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with two equivalent CuP4 tetrahedra and corners with seven GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with four equivalent CuP4 tetrahedra and corners with five GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.32–2.38 Å. In the fourth Ge4+ site, Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share a cornercorner with one CuP4 tetrahedra and corners with eight GeP4 tetrahedra. There are a spread of Ge–P bond distances ranging from 2.35–2.41 Å. There are six inequivalent P3- sites. In the first P3- site, P3- is bonded to two Cu1+ and two equivalent Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the second P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the third P3- site, P3- is bonded to two equivalent Cu1+ and two Ge4+ atoms to form corner-sharing PCu2Ge2 tetrahedra. In the fourth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms. In the fifth P3- site, P3- is bonded to one Cu1+ and three Ge4+ atoms to form corner-sharing PCuGe3 tetrahedra. In the sixth P3- site, P3- is bonded in a trigonal non-coplanar geometry to three Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2HgI4 by Materials Project

Cu2HgI4 crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Cu2HgI4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.76 Å. In the second Cu1+ site, Cu1+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Cu–I bond lengths are 2.76 Å. Hg2+ is bonded in a square co-planar geometry to four equivalent I1- atoms. All Hg–I bond lengths are 2.92 Å. I1- is bonded in a 3-coordinate geometry to two Cu1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗