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DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.64–2.92 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.27 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.14 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.73 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.81 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and seven Si atoms. There are two shorter (2.69 Å) and one longer (2.93 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and two longer (2.58 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and seven Si atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.56 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhSCl5 by Materials Project

RhCl3SCl2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve sulfur dichloride molecules and two RhCl3 clusters. In each RhCl3 cluster, there are six inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the second Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the third Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the fourth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.33–2.45 Å. In the fifth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. In the sixth Rh3+ site, Rh3+ is bonded to five Cl1- atoms to form edge-sharing RhCl5 square pyramids. There are a spread of Rh–Cl bond distances ranging from 2.34–2.45 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the ninth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the twelfth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Rh3+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a water-like geometry to two Rh3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.67–1.81 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.74 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.70–1.76 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.82 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a bent 150 degrees geometry to two equivalent Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa12Si4S2O26F by Materials Project

KCa12Si4S2O26F crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.93 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one SO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, an edgeedge with one SO4 tetrahedra, and faces with two equivalent CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.63 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. The Ca–F bond length is 2.40 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.66 Å) and one longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six equivalent CaO7 pentagonal bipyramids. There is three shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and edges with three equivalent CaO7 pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one S6+ atom. In the second O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form corner-sharing OCa3Si tetrahedra. The corner-sharing octahedral tilt angles are 59°. In the third O2- site, O2- is bonded to three equivalent Ca2+ and one Si4+ atom to form distorted OCa3Si trigonal pyramids that share corners with three equivalent OCa6 octahedra and corners with three equivalent FCa6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Ca2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ca2+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to six Ca2+ atoms to form OCa6 octahedra that share corners with three equivalent OCa3Si tetrahedra, corners with three equivalent OCa3Si trigonal pyramids, and a faceface with one FCa6 octahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Si4+ atom. F1- is bonded to six equivalent Ca2+ atoms to form FCa6 octahedra that share corners with six equivalent OCa3Si trigonal pyramids and faces with two equivalent OCa6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb8C4O7 by Materials Project

Rb8C3O7C crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of one methane molecule and one Rb8C3O7 framework. In the Rb8C3O7 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 3.17 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. Both Rb–O bond lengths are 2.66 Å. In the third Rb1+ site, Rb1+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.71 Å) and one longer (2.81 Å) Rb–O bond lengths. In the fourth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.51–3.37 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.10 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.28 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one C+1.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Rb1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one C+1.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg8Br3O4 by Materials Project

Hg8O4Br3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Hg+1.38+ sites. In the first Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two equivalent Br1- atoms. The Hg–O bond length is 2.20 Å. There are one shorter (3.14 Å) and one longer (3.50 Å) Hg–Br bond lengths. In the second Hg+1.38+ site, Hg+1.38+ is bonded in a distorted L-shaped geometry to two equivalent O2- and one Br1- atom. There are one shorter (2.21 Å) and one longer (2.65 Å) Hg–O bond lengths. The Hg–Br bond length is 3.24 Å. In the third Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and four Br1- atoms. The Hg–O bond length is 2.27 Å. There are a spread of Hg–Br bond distances ranging from 3.16–3.35 Å. In the fourth Hg+1.38+ site, Hg+1.38+ is bonded in a distorted single-bond geometry to one O2- and two Br1- atoms. The Hg–O bond length is 2.19 Å. There are one shorter (3.10 Å) and one longer (3.16 Å) Hg–Br bond lengths. In the fifth Hg+1.38+ site, Hg+1.38+ is bonded in a 2-coordinate geometry to two O2- and three Br1- atoms. There are one shorter (2.27 Å) and one longer (2.59 Å) Hg–O bond lengths. There are a spread of Hg–Br bond distances ranging from 3.44–3.54 Å. In the sixth Hg+1.38+ site, Hg+1.38+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.15–2.60 Å. There are one shorter (3.33 Å) and one longer (3.36 Å) Hg–Br bond lengths. In the seventh Hg+1.38+ site, Hg+1.38+ is bonded in a linear geometry to two O2- and four Br1- atoms. Both Hg–O bond lengths are 2.08 Å. There are a spread of Hg–Br bond distances ranging from 3.31–3.66 Å. In the eighth Hg+1.38+ site, Hg+1.38+ is bonded in a 5-coordinate geometry to three O2- and two Br1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.63 Å. There are one shorter (3.20 Å) and one longer (3.21 Å) Hg–Br bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg+1.38+ atoms to form distorted edge-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg+1.38+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Hg+1.38+ atoms. In the second Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms. In the third Br1- site, Br1- is bonded in a 7-coordinate geometry to seven Hg+1.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3TiCu2 by Materials Project

Zr3TiCu2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Zr3TiCu2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.86 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Cu atoms. All Zr–Ti bond lengths are 2.99 Å. All Zr–Cu bond lengths are 2.90 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Zr–Cu bond lengths are 2.93 Å. Ti is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Cu atoms. All Ti–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted body-centered cubic geometry to four equivalent Zr and four equivalent Ti atoms. In the second Cu site, Cu is bonded in a body-centered cubic geometry to eight Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be3Si3O8 by Materials Project

Na2Be3Si3O8 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Be and two O atoms. The Na–Be bond length is 3.09 Å. There are one shorter (2.46 Å) and one longer (2.49 Å) Na–O bond lengths. In the second Na site, Na is bonded in a 4-coordinate geometry to one Be and three O atoms. The Na–Be bond length is 2.83 Å. There are a spread of Na–O bond distances ranging from 2.42–2.79 Å. There are three inequivalent Be sites. In the first Be site, Be is bonded in an L-shaped geometry to two equivalent Be and two O atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Be–Be bond lengths. Both Be–O bond lengths are 1.65 Å. In the second Be site, Be is bonded in a 5-coordinate geometry to two Na and three Be atoms. The Be–Be bond length is 1.91 Å. In the third Be site, Be is bonded to four O atoms to form distorted BeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.53–1.74 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Be and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Be and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Be, and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Be, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNiC2BrN2 by Materials Project

NiRb2NiC4(N2Br)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two nickel molecules and one Rb2NiC4(N2Br)2 framework. In the Rb2NiC4(N2Br)2 framework, Rb1+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Rb–Br bond lengths are 3.56 Å. Ni2+ is bonded in a distorted octahedral geometry to four equivalent N3- and two equivalent Br1- atoms. All Ni–N bond lengths are 2.00 Å. Both Ni–Br bond lengths are 2.72 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Ni2+ and one C2+ atom. Br1- is bonded to four equivalent Rb1+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing BrRb4Ni square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3OF11 by Materials Project

LiV3OF11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiV3OF11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.06 Å. There are a spread of Li–F bond distances ranging from 1.82–2.57 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.91–2.59 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. The V–O bond length is 1.91 Å. There are a spread of V–F bond distances ranging from 1.77–1.97 Å. In the second V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The V–O bond length is 1.65 Å. There are a spread of V–F bond distances ranging from 1.91–2.05 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of V–F bond distances ranging from 1.76–2.00 Å. In the fourth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. The V–O bond length is 1.81 Å. There are a spread of V–F bond distances ranging from 1.77–2.09 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of V–F bond distances ranging from 1.80–1.94 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of V–F bond distances ranging from 1.77–2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHO by Materials Project

NaOH crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one NaOH sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and three O2- atoms. Both Na–H bond lengths are 2.25 Å. All Na–O bond lengths are 2.33 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to one H1+ and four equivalent O2- atoms. The Na–H bond length is 2.25 Å. There are two shorter (2.46 Å) and two longer (2.51 Å) Na–O bond lengths. 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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and 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 single-bond geometry to five Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3SiH5O6 by Materials Project

Na3SiH5O6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one H1+ and four O2- atoms. The Na–H bond length is 2.40 Å. There are a spread of Na–O bond distances ranging from 2.35–2.50 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.74 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO5 square pyramid and an edgeedge with one NaO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. There are five 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 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a 1-coordinate geometry to one Na1+ and two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Si4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Si4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MoO5 by Materials Project

Li4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and three O2- atoms. The Li–Li bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.89–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two equivalent Li1+ and four O2- atoms. Both Li–Li bond lengths are 2.40 Å. There are two shorter (2.20 Å) and two longer (2.52 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a 12-coordinate geometry to two equivalent Li1+, two equivalent Mo6+, and eight O2- atoms. Both Li–Li bond lengths are 2.38 Å. Both Li–Mo bond lengths are 2.34 Å. There are a spread of Li–O bond distances ranging from 2.14–2.61 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to one Li1+ and four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to three Li1+, one Mo6+, and eight O2- atoms. The Li–Li bond length is 2.35 Å. The Li–Mo bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 2.06–2.77 Å. Mo6+ is bonded in a 1-coordinate geometry to two Li1+ and three O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.36 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Li1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLi4O3 by Materials Project

Li4BaO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.34 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and face-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 1.89 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the second O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and two Ba2+ atoms. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to five Li1+ and two Ba2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to six Li1+ and two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2H4O7 by Materials Project

H4OTa2O6 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ta5+ is bonded to five O2- atoms to form distorted corner-sharing TaO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.83–2.12 Å. There are three 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 linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.44 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ta5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ta5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV4OF11 by Materials Project

LiV4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.98–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one O2- and five F1- atoms. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.98–2.40 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. The V–O bond length is 1.83 Å. There are a spread of V–F bond distances ranging from 1.93–2.12 Å. In the second V3+ site, V3+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. Both V–O bond lengths are 1.94 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) V–F bond lengths. In the third V3+ site, V3+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. The V–O bond length is 1.83 Å. There are a spread of V–F bond distances ranging from 1.94–2.13 Å. In the fourth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. In the fifth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of V–F bond distances ranging from 1.96–2.02 Å. In the sixth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of V–F bond distances ranging from 1.93–2.06 Å. In the seventh V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of V–F bond distances ranging from 1.94–2.05 Å. In the eighth V3+ site, V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of V–F bond distances ranging from 1.97–2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the second F1- site, F1- is bonded in a T-shaped geometry to one Li1+ and two V3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the eighth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twentieth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two V3+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the twenty-second F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH2(CO2)2 by Materials Project

Mg(HCOO)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.08 Å) and two longer (2.16 Å) Mg–O bond lengths. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Mg–O bond distances ranging from 2.05–2.16 Å. There are six inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fifth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the sixth C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Mg2+ and one C2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one C2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one C2+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one C2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(IN)4 by Materials Project

CdI4(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of eight ammonia molecules and two CdI4 ribbons oriented in the (1, 0, 1) direction. In each CdI4 ribbon, Cd2+ is bonded in a linear geometry to two equivalent I1- atoms. Both Cd–I bond lengths are 2.75 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Cd2+ and one I1- atom. The I–I bond length is 3.36 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.80 Å.

36 MATERIALS SCIENCE↗

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