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Materials Data on Si4H2O9 by Materials Project

Si4H2O9 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four Si4H2O9 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.54–1.87 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.37 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 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si4H2O9 by Materials Project

Si4H2O9 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two Si4H2O9 sheets oriented in the (0, 0, 1) direction. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are four 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth 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 eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSe by Materials Project

SnSe crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnSe sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded in a rectangular see-saw-like geometry to four equivalent Se2- atoms. There are two shorter (2.76 Å) and two longer (3.06 Å) Sn–Se bond lengths. Se2- is bonded in a rectangular see-saw-like geometry to four equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C by Materials Project

C crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two C sheets oriented in the (0, 0, 1) direction. there are nine inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.47 Å. In the second C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.60 Å) C–C bond length. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.40–1.45 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.39 Å) and one longer (1.53 Å) C–C bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.48 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.39 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the ninth C site, C is bonded to four C atoms to form edge-sharing CC4 tetrahedra. There is one shorter (1.61 Å) and one longer (1.62 Å) C–C bond length.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCl2 by Materials Project

CdCl2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CdCl2 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to four Cl1- atoms to form corner-sharing CdCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.50–2.52 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbS2 by Materials Project

NbS2 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two NbS2 sheets oriented in the (0, 1, 0) direction. Nb4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are two shorter (2.41 Å) and four longer (2.57 Å) Nb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Nb4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Nb4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCdH2I3O by Materials Project

RbCdH2OI3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two RbCdH2OI3 sheets oriented in the (1, 0, 0) direction. Rb1+ is bonded in a 2-coordinate geometry to two equivalent O2- and one I1- atom. There are one shorter (2.94 Å) and one longer (2.99 Å) Rb–O bond lengths. The Rb–I bond length is 3.83 Å. Cd2+ is bonded to four I1- atoms to form corner-sharing CdI4 tetrahedra. There are a spread of Cd–I bond distances ranging from 2.79–2.90 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 0.98 Å. O2- is bonded in a water-like geometry to two equivalent Rb1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to one Rb1+ and one Cd2+ atom. In the second I1- site, I1- is bonded in a distorted water-like geometry to two equivalent Cd2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to one Cd2+ 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 (1.86 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 triclinic P1 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 two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, an edgeedge with one SbSe5Br octahedra, edges with two equivalent MnSe6 octahedra, and edges with five SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–Se bond distances ranging from 2.67–2.74 Å. In the second Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with four SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5 square pyramid. There are a spread of Mn–Se bond distances ranging from 2.61–2.87 Å. Both Mn–Br bond lengths are 2.60 Å. In the third Mn2+ site, Mn2+ is bonded to three Se2- and two equivalent Br1- atoms to form distorted MnSe3Br2 trigonal bipyramids that share corners with two equivalent SbSe5Br octahedra, corners with two equivalent SbSe5 square pyramids, edges with two equivalent MnSe3Br2 trigonal bipyramids, and a faceface with one SbSe5Br octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mn–Se bond distances ranging from 2.62–2.86 Å. Both Mn–Br bond lengths are 2.60 Å. In the fourth Mn2+ site, Mn2+ is bonded in a distorted rectangular see-saw-like geometry to two Se2- and two Br1- atoms. There are one shorter (2.90 Å) and one longer (3.28 Å) Mn–Se bond lengths. There are one shorter (2.34 Å) and one longer (2.36 Å) Mn–Br bond lengths. 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 trigonal bipyramids, edges with two equivalent MnSe6 octahedra, and edges with four SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 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 trigonal bipyramids, 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 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of Sb–Se bond distances ranging from 2.63–3.10 Å. The Sb–Br bond length is 3.45 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 trigonal bipyramids, 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 2.64–3.09 Å. In the fourth Sb3+ site, Sb3+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with two equivalent MnSe6 octahedra, corners with two equivalent MnSe3Br2 trigonal bipyramids, an edgeedge with one MnSe6 octahedra, edges with four SbSe5 square pyramids, and a faceface with one MnSe3Br2 trigonal bipyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Sb–Se bond distances ranging from 2.62–3.10 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 4-coordinate geometry to two Mn2+ and two equivalent Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 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 distorted 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 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+ atom.

36 MATERIALS SCIENCE↗
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↗