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DOE OSTI2020

Materials Data on C2SeN2 by Materials Project

C2N2Se crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of four C2N2Se sheets oriented in the (0, 0, 1) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.87 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one Se2- atom. The C–N bond length is 1.17 Å. The C–Se bond length is 1.87 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.78 Å. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.72 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to two C4+ and two N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In9Ni13 by Materials Project

Ni13In9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ni13In9 sheet oriented in the (1, 1, -2) direction. there are thirteen inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ni and two In atoms. The Ni–Ni bond length is 2.03 Å. There is one shorter (1.48 Å) and one longer (1.81 Å) Ni–In bond length. In the second Ni site, Ni is bonded in a square co-planar geometry to two Ni and two In atoms. There is one shorter (1.88 Å) and one longer (1.90 Å) Ni–Ni bond length. There are one shorter (2.00 Å) and one longer (2.01 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to two Ni and one In atom. The Ni–Ni bond length is 1.98 Å. The Ni–In bond length is 1.67 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni and one In atom. There is one shorter (1.88 Å) and one longer (2.05 Å) Ni–Ni bond length. The Ni–In bond length is 1.69 Å. In the fifth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni and one In atom. The Ni–Ni bond length is 2.01 Å. The Ni–In bond length is 1.66 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to one Ni and two In atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Ni–In bond length. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to two Ni and two In atoms. The Ni–Ni bond length is 2.01 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Ni–In bond length. In the eighth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni and one In atom. The Ni–Ni bond length is 1.90 Å. The Ni–In bond length is 1.71 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to two Ni and two In atoms. The Ni–Ni bond length is 2.00 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Ni–In bond length. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni and two In atoms. There is one shorter (1.48 Å) and one longer (1.84 Å) Ni–In bond length. In the eleventh Ni site, Ni is bonded in a 2-coordinate geometry to one Ni and two In atoms. There is one shorter (1.92 Å) and one longer (1.99 Å) Ni–In bond length. In the twelfth Ni site, Ni is bonded in a rectangular see-saw-like geometry to two Ni and two In atoms. Both Ni–In bond lengths are 2.02 Å. In the thirteenth Ni site, Ni is bonded in a linear geometry to two In atoms. Both Ni–In bond lengths are 1.91 Å. There are nine inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three Ni atoms. In the second In site, In is bonded in a 3-coordinate geometry to three Ni atoms. In the third In site, In is bonded in a 3-coordinate geometry to three Ni atoms. In the fourth In site, In is bonded in a 1-coordinate geometry to one Ni atom. In the fifth In site, In is bonded in a 3-coordinate geometry to three Ni atoms. In the sixth In site, In is bonded in a distorted linear geometry to two Ni atoms. In the seventh In site, In is bonded in a 3-coordinate geometry to three Ni atoms. In the eighth In site, In is bonded in a 1-coordinate geometry to one Ni atom. In the ninth In site, In is bonded in a distorted trigonal non-coplanar geometry to three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3C10N3 by Materials Project

B3C10N3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two B3C10N3 sheets oriented in the (0, 1, 0) direction. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent C and one N3- atom. Both B–C bond lengths are 1.52 Å. The B–N bond length is 1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.46 Å) and two longer (1.49 Å) B–C bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.49 Å) and one longer (1.50 Å) B–C bond length. There are seven inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to one B3+ and two N3- atoms. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There is two shorter (1.42 Å) and one longer (1.44 Å) C–C bond length. In the third C site, C is bonded in a distorted trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.42 Å. In the fourth C site, C is bonded in a trigonal planar geometry to one B3+ and two C atoms. The C–C bond length is 1.40 Å. In the fifth C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms. In the sixth C site, C is bonded in a distorted trigonal planar geometry to one C and two equivalent N3- atoms. Both C–N bond lengths are 1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to one B3+ and two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three C atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two equivalent C atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2HBr2 by Materials Project

Zr2HBr2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Zr2HBr2 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to one H and three Br atoms. The Zr–H bond length is 2.20 Å. There are one shorter (2.74 Å) and two longer (2.81 Å) Zr–Br bond lengths. In the second Zr site, Zr is bonded in a 6-coordinate geometry to three equivalent H and three Br atoms. There are two shorter (2.09 Å) and one longer (2.10 Å) Zr–H bond lengths. There are one shorter (2.74 Å) and two longer (2.75 Å) Zr–Br bond lengths. H is bonded to four Zr atoms to form a mixture of edge and corner-sharing HZr4 tetrahedra. There are two inequivalent Br sites. In the first Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH5ClO3 by Materials Project

BaH5O3Cl crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Cl sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are one shorter (3.19 Å) and four longer (3.38 Å) Ba–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH5BrO3 by Materials Project

BaH5O3Br crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BaH5O3Br sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five equivalent Br1- atoms. All Ba–O bond lengths are 2.82 Å. There are one shorter (3.36 Å) and four longer (3.47 Å) Ba–Br bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five H1+ atoms. Br1- is bonded in a 5-coordinate geometry to five equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCBr by Materials Project

YCBr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one YCBr sheet oriented in the (0, 0, 1) direction. Y3+ is bonded in a 8-coordinate geometry to five equivalent C2- and three equivalent Br1- atoms. There are a spread of Y–C bond distances ranging from 2.34–2.65 Å. There are two shorter (2.91 Å) and one longer (3.08 Å) Y–Br bond lengths. C2- is bonded in a 6-coordinate geometry to five equivalent Y3+ and one C2- atom. The C–C bond length is 1.34 Å. Br1- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Al2S3 by Materials Project

Al2S3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Al2S3 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.20–2.42 Å. In the second Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.10–2.43 Å. In the third Al3+ site, Al3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 1.88–2.89 Å. In the fourth Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.87–2.49 Å. In the fifth Al3+ site, Al3+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.17–2.98 Å. In the sixth Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.33–2.65 Å. In the seventh Al3+ site, Al3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.96–2.54 Å. In the eighth Al3+ site, Al3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.15–2.36 Å. In the ninth Al3+ site, Al3+ is bonded in a distorted L-shaped geometry to two S2- atoms. Both Al–S bond lengths are 2.31 Å. In the tenth Al3+ site, Al3+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Al–S bond distances ranging from 2.10–2.26 Å. In the eleventh Al3+ site, Al3+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Al–S bond distances ranging from 1.95–2.75 Å. In the twelfth Al3+ site, Al3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Al–S bond lengths. There are eighteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Al3+ and one S2- atom. The S–S bond length is 1.85 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two Al3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ atoms. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two Al3+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Al3+ and one S2- atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two Al3+ atoms. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to two Al3+ atoms. In the ninth S2- site, S2- is bonded in a bent 120 degrees geometry to two Al3+ atoms. In the tenth S2- site, S2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eleventh S2- site, S2- is bonded in a distorted water-like geometry to three Al3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted single-bond geometry to two Al3+ and one S2- atom. The S–S bond length is 2.12 Å. In the thirteenth S2- site, S2- is bonded in a distorted single-bond geometry to one Al3+ and one S2- atom. The S–S bond length is 2.11 Å. In the fourteenth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Al3+ and one S2- atom. The S–S bond length is 2.29 Å. In the fifteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the sixteenth S2- site, S2- is bonded in a 3-coordinate geometry to three Al3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Al3+ and one S2- atom. In the eighteenth S2- site, S2- is bonded in a bent 120 degrees geometry to two S2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2CSNClO by Materials Project

BaCNH2SOCl crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two BaCNH2SOCl sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 9-coordinate geometry to two equivalent N3-, two equivalent S2-, one O2-, and four equivalent Cl1- atoms. Both Ba–N bond lengths are 2.95 Å. Both Ba–S bond lengths are 3.48 Å. The Ba–O bond length is 2.78 Å. There are three shorter (3.21 Å) and one longer (3.22 Å) Ba–Cl bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. Cl1- is bonded to four equivalent Ba2+ atoms to form a mixture of distorted edge and corner-sharing ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
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.

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