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DOE OSTI2020

Materials Data on LiWCl6 by Materials Project

LiWCl6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three LiWCl6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with three equivalent LiCl6 octahedra and edges with three equivalent WCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.61 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.58 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three LiCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.27–2.45 Å. In the second W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three equivalent LiCl6 octahedra. All W–Cl bond lengths are 2.35 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom.

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Materials Data on Te3Pt2 by Materials Project

Pt2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PtTe sheets oriented in the (0, 0, 1) direction and two PtTe2 sheets oriented in the (0, 0, 1) direction. In each PtTe sheet, Pt3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Pt–Te bond lengths are 2.64 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In each PtTe2 sheet, Pt3+ is bonded to six Te2- atoms to form edge-sharing PtTe6 octahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Pt–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms.

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Materials Data on C3N4 by Materials Project

C3N4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three C3N4 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.46 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms.

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Materials Data on BaThBr6 by Materials Project

BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.

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Materials Data on Tb10B7C10 by Materials Project

Tb10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Tb10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.53–2.67 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.64 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.60 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, and edges with eight TbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–C bond distances ranging from 2.50–2.59 Å. In the seventh Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the eighth Tb+3.10+ site, Tb+3.10+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TbC6 octahedra. There are a spread of Tb–C bond distances ranging from 2.53–2.85 Å. In the ninth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.69 Å. In the tenth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.64 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. There are ten inequivalent C4- sites. In the first C4- site, C4- is bonded to six Tb+3.10+ atoms to form a mixture of corner and edge-sharing CTb6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom. In the third C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with five CTb6 octahedra and edges with six CTb5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the seventh C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the eighth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the ninth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the tenth C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom.

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Materials Data on AgCl by Materials Project

AgCl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AgCl sheets oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 5-coordinate geometry to five equivalent Cl1- atoms. There are four shorter (2.75 Å) and one longer (3.02 Å) Ag–Cl bond lengths. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ag1+ atoms.

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Materials Data on TlCl by Materials Project

TlCl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TlCl sheets oriented in the (0, 1, 0) direction. Tl1+ is bonded to five equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TlCl5 square pyramids. There are one shorter (3.01 Å) and four longer (3.26 Å) Tl–Cl bond lengths. Cl1- is bonded to five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ClTl5 square pyramids.

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Materials Data on ZnI2 by Materials Project

ZnI2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one I sheet oriented in the (0, 0, 1) direction and one zinc molecule. In the I sheet, I1- is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. All I–I bond lengths are 3.22 Å.

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Materials Data on MgCl2 by Materials Project

MgCl2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form a mixture of edge, face, and corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.38 Å) and four longer (2.67 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms.

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Materials Data on CeAlCo by Materials Project

CeCoAl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CeCoAl sheets oriented in the (1, 0, 0) direction. Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Co atoms. There are one shorter (2.37 Å) and one longer (2.54 Å) Ce–Co bond lengths. Co is bonded in a 5-coordinate geometry to two equivalent Ce and three equivalent Al atoms. There are two shorter (2.48 Å) and one longer (2.56 Å) Co–Al bond lengths. Al is bonded in a 12-coordinate geometry to three equivalent Co atoms.

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Materials Data on Te2Au by Materials Project

AuTe2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.15 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.73–3.21 Å. There are four inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms. In the fourth Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms.

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Materials Data on CeTe3 by Materials Project

CeTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two CeTe3 sheets oriented in the (0, 1, 0) direction. Ce4+ is bonded in a 9-coordinate geometry to nine Te+1.33- atoms. There are a spread of Ce–Te bond distances ranging from 3.26–3.30 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Ce4+ and four equivalent Te+1.33- atoms. In the third Te+1.33- site, Te+1.33- is bonded in a 5-coordinate geometry to five equivalent Ce4+ atoms.

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Materials Data on SrTi2O5 by Materials Project

TiO2SrTiO3 crystallizes in the orthorhombic Cmm2 space group. The structure is two-dimensional and consists of one TiO2SrTiO3 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.94 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and edges with two TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.83–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ti–O bond distances ranging from 1.87–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–22°. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–22°. There are a spread of Ti–O bond distances ranging from 1.81–2.01 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.17 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three 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 distorted square pyramidal geometry to five Ti4+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Sr2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and three Ti4+ atoms. In the tenth O2- site, O2- is bonded in a T-shaped geometry to three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a water-like geometry to two Ti4+ atoms.

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Materials Data on Cs3BAs2 by Materials Project

Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.

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Materials Data on InSiTe3 by Materials Project

InSiTe3 crystallizes in the trigonal P3 space group. The structure is two-dimensional and consists of one InSiTe3 sheet oriented in the (0, 0, 1) direction. In2+ is bonded in a trigonal non-coplanar geometry to three equivalent Te2- atoms. All In–Te bond lengths are 2.97 Å. Si4+ is bonded in a trigonal planar geometry to three equivalent Te2- atoms. All Si–Te bond lengths are 2.45 Å. Te2- is bonded in a water-like geometry to one In2+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ce4C2Br5 by Materials Project

Ce4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two Ce4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ce+3.25+ sites. In the first Ce+3.25+ site, Ce+3.25+ is bonded to one C4- and four equivalent Br1- atoms to form distorted CeCBr4 square pyramids that share edges with four equivalent CeC4Br4 hexagonal bipyramids and edges with two equivalent CeCBr4 square pyramids. The Ce–C bond length is 2.27 Å. All Ce–Br bond lengths are 3.01 Å. In the second Ce+3.25+ site, Ce+3.25+ is bonded to four equivalent C4- and four Br1- atoms to form distorted CeC4Br4 hexagonal bipyramids that share corners with two equivalent CeC4Br4 hexagonal bipyramids, edges with three equivalent CeC4Br4 hexagonal bipyramids, edges with four equivalent CeCBr4 square pyramids, and faces with three equivalent CeC4Br4 hexagonal bipyramids. All Ce–C bond lengths are 2.65 Å. There are two shorter (3.06 Å) and two longer (3.16 Å) Ce–Br bond lengths. C4- is bonded in a 6-coordinate geometry to five Ce+3.25+ and one C4- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ce+3.25+ atoms. In the second Br1- site, Br1- is bonded in a distorted square co-planar geometry to four equivalent Ce+3.25+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on C by Materials Project

C crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of one C sheet oriented in the (0, 0, 1) direction. there are two inequivalent C sites. In the first C site, C is bonded in a distorted trigonal planar geometry to three C atoms. There is one shorter (1.37 Å) and two longer (1.51 Å) C–C bond length. In the second C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. The C–C bond length is 1.38 Å.

36 MATERIALS SCIENCE↗
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Materials Data on UBC by Materials Project

UCB1 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UCB1 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 5-coordinate geometry to five equivalent C3- atoms. There are one shorter (2.34 Å) and four longer (2.47 Å) U–C bond lengths. B3- is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.58 Å. C3- is bonded to five equivalent U6+ and one B3- atom to form a mixture of distorted corner and edge-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°.

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