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At least 1,531 records · Page 85
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DOE OSTI2020

Materials Data on PPdSe by Materials Project

PdPSe crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two PdPSe sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a rectangular see-saw-like geometry to two equivalent P2- and two equivalent Se2- atoms. Both Pd–P bond lengths are 2.32 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Pd–Se bond lengths. P2- is bonded to two equivalent Pd4+, one P2-, and one Se2- atom to form corner-sharing PPPd2Se tetrahedra. The P–P bond length is 2.22 Å. The P–Se bond length is 2.31 Å. Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd4+ and one P2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In by Materials Project

Li2In crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2In sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent In atoms to form a mixture of distorted corner and edge-sharing LiIn4 tetrahedra. There are two shorter (2.82 Å) and two longer (2.90 Å) Li–In bond lengths. In the second Li site, Li is bonded in a distorted water-like geometry to two equivalent In atoms. Both Li–In bond lengths are 2.96 Å. In is bonded in a 6-coordinate geometry to six Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3B2C3 by Materials Project

Th3B2C3 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one Th3B2C3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded to six C4- atoms to form ThC6 octahedra that share corners with four equivalent ThC6 octahedra, edges with four equivalent ThC6 octahedra, and edges with eight equivalent ThC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.51 Å) and four longer (2.66 Å) Th–C bond lengths. In the second Th4+ site, Th4+ is bonded to five C4- atoms to form ThC5 square pyramids that share corners with five equivalent ThC5 square pyramids, edges with four equivalent ThC6 octahedra, and edges with four equivalent ThC5 square pyramids. There are a spread of Th–C bond distances ranging from 2.65–2.76 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.51 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Th4+ atoms to form a mixture of corner and edge-sharing CTh6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to five Th4+ and one B atom to form distorted CTh5B octahedra that share corners with five equivalent CTh5B octahedra and edges with eight CTh6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrGeTe by Materials Project

ZrGeTe crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one ZrGeTe sheet oriented in the (0, 0, 1) direction. Zr is bonded in a 8-coordinate geometry to four equivalent Ge and four equivalent Te atoms. All Zr–Ge bond lengths are 2.89 Å. All Zr–Te bond lengths are 2.97 Å. Ge is bonded in a 8-coordinate geometry to four equivalent Zr and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.70 Å. Te is bonded in a 4-coordinate geometry to four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2I5 by Materials Project

Ta2I5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ta2I5 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–2.99 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to five I atoms. There are a spread of Ta–I bond distances ranging from 2.73–3.00 Å. There are five inequivalent I sites. In the first I site, I is bonded in a bent 120 degrees geometry to two Ta atoms. In the second I site, I is bonded in a bent 150 degrees geometry to two Ta atoms. In the third I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fourth I site, I is bonded in a 2-coordinate geometry to two Ta atoms. In the fifth I site, I is bonded in a bent 150 degrees geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Te3 by Materials Project

Ga2Te3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ga2Te3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.76 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.58 Å) and two longer (2.68 Å) Ga–Te bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.62–2.74 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Te2- atoms to form corner-sharing GaTe4 tetrahedra. There are a spread of Ga–Te bond distances ranging from 2.61–2.73 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a water-like geometry to two equivalent Ga3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two Ga3+ atoms. In the third Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fourth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted L-shaped geometry to two Ga3+ atoms. In the sixth Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2F by Materials Project

Sm2F crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of four Sm2F sheets oriented in the (1, 0, 0) direction. In two of the Sm2F sheets, there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a trigonal non-coplanar geometry to three F atoms. There are two shorter (2.36 Å) and one longer (2.40 Å) Sm–F bond lengths. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.41 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.38 Å. In the fifth Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the sixth Sm site, Sm is bonded in a single-bond geometry to one F atom. The Sm–F bond length is 2.39 Å. There are three inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the third F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In two of the Sm2F sheets, there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a linear geometry to two F atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Sm–F bond lengths. In the second Sm site, Sm is bonded in a linear geometry to two F atoms. Both Sm–F bond lengths are 2.37 Å. In the third Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.39 Å. In the fourth Sm site, Sm is bonded in a water-like geometry to two equivalent F atoms. Both Sm–F bond lengths are 2.37 Å. There are two inequivalent F sites. In the first F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra. In the second F site, F is bonded to four Sm atoms to form corner-sharing FSm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnPS3 by Materials Project

ZnPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one ZnPS3 sheet oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form edge-sharing ZnS6 octahedra. There are four shorter (2.58 Å) and two longer (2.59 Å) Zn–S bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2SbF5 by Materials Project

K2SbF5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two K2SbF5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to twelve F1- atoms. There are a spread of K–F bond distances ranging from 2.91–3.32 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are four shorter (2.61 Å) and one longer (2.72 Å) K–F bond lengths. Sb3+ is bonded in a square pyramidal geometry to five F1- atoms. There are one shorter (1.99 Å) and four longer (2.12 Å) Sb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three K1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to five K1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3ClO by Materials Project

H3OCl crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three H3OCl sheets oriented in the (0, 0, 1) direction. H1+ is bonded in a distorted single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.03 Å. The H–Cl bond length is 1.91 Å. O2- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbF4 by Materials Project

PbF4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PbF4 sheets oriented in the (0, 0, 1) direction. Pb4+ is bonded to six F1- atoms to form corner-sharing PbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.00 Å) and four longer (2.19 Å) Pb–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Pb4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Pb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuCN2 by Materials Project

CuNCN crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CuNCN sheets oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent N3- atoms. All Cu–N bond lengths are 2.00 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrF4 by Materials Project

ZrF4 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one ZrF4 sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded to six F1- atoms to form corner-sharing ZrF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.95 Å) and four longer (2.12 Å) Zr–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Zr4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAsO2 by Materials Project

NaAsO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaAsO2 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.73–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two equivalent As3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Na1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTeO5 by Materials Project

UTeO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of one UTeO5 sheet oriented in the (1, 0, 0) direction. U6+ is bonded to seven O2- atoms to form distorted edge-sharing UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.81–2.44 Å. Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.07 Å) Te–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPF3 by Materials Project

NaPF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one NaPF3 sheet oriented in the (-1, 1, 1) direction. Na is bonded in a distorted T-shaped geometry to three F atoms. There are two shorter (2.18 Å) and one longer (2.32 Å) Na–F bond lengths. P is bonded in a distorted T-shaped geometry to three F atoms. There is one shorter (1.66 Å) and two longer (1.80 Å) P–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a linear geometry to one Na and one P atom. In the second F site, F is bonded in a linear geometry to one Na and one P atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Na and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2TiO4 by Materials Project

Ba2TiO4 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ba2TiO4 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded to eight O2- atoms to form distorted BaO8 hexagonal bipyramids that share corners with eight equivalent BaO8 hexagonal bipyramids, faces with five equivalent BaO8 hexagonal bipyramids, and faces with four equivalent TiO6 octahedra. There are six shorter (2.81 Å) and two longer (2.82 Å) Ba–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent BaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Materials Data on Ag2HgI4 by Materials Project

Ag2HgI4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three AgHgI3 sheets oriented in the (0, 0, 1) direction and three AgI sheets oriented in the (0, 0, 1) direction. In each AgHgI3 sheet, Ag1+ is bonded to four I1- atoms to form AgI4 tetrahedra that share corners with three equivalent HgI4 tetrahedra and corners with six equivalent AgI4 tetrahedra. There are three shorter (2.80 Å) and one longer (3.10 Å) Ag–I bond lengths. Hg2+ is bonded to four I1- atoms to form HgI4 tetrahedra that share corners with three equivalent AgI4 tetrahedra and corners with six equivalent HgI4 tetrahedra. There are one shorter (2.65 Å) and three longer (3.08 Å) Hg–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three equivalent Ag1+ atoms. In the second I1- site, I1- is bonded to one Ag1+ and three equivalent Hg2+ atoms to form corner-sharing IAgHg3 tetrahedra. In the third I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In each AgI sheet, Ag1+ is bonded in a trigonal planar geometry to three equivalent I1- atoms. All Ag–I bond lengths are 2.75 Å. I1- is bonded in a trigonal planar geometry to three equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗