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DOE OSTI2020

Materials Data on Ta3SiTe6 by Materials Project

Ta3SiTe6 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ta3SiTe6 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one Si4- and six Te+1.83- atoms to form distorted TaSiTe6 pentagonal bipyramids that share an edgeedge with one SiTa4Te4 hexagonal bipyramid, edges with four TaSiTe6 pentagonal bipyramids, and a faceface with one TaSiTe6 pentagonal bipyramid. The Ta–Si bond length is 2.84 Å. There are a spread of Ta–Te bond distances ranging from 2.80–2.88 Å. In the second Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to two equivalent Si4- and six Te+1.83- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ta–Si bond lengths. There are a spread of Ta–Te bond distances ranging from 2.83–2.95 Å. In the third Ta5+ site, Ta5+ is bonded to one Si4- and six Te+1.83- atoms to form distorted TaSiTe6 pentagonal bipyramids that share edges with two equivalent SiTa4Te4 hexagonal bipyramids, edges with two equivalent TaSiTe6 pentagonal bipyramids, and a faceface with one TaSiTe6 pentagonal bipyramid. The Ta–Si bond length is 2.73 Å. There are a spread of Ta–Te bond distances ranging from 2.76–2.96 Å. Si4- is bonded to four Ta5+ and four Te+1.83- atoms to form distorted SiTa4Te4 hexagonal bipyramids that share corners with two equivalent SiTa4Te4 hexagonal bipyramids and edges with three TaSiTe6 pentagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.76 Å) Si–Te bond lengths. There are three inequivalent Te+1.83- sites. In the first Te+1.83- site, Te+1.83- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Te+1.83- site, Te+1.83- is bonded in a 4-coordinate geometry to three Ta5+ and one Si4- atom. In the third Te+1.83- site, Te+1.83- is bonded in a 4-coordinate geometry to three Ta5+ and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Pu3Co by Materials Project

Pu3Co crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Pu3Co sheets oriented in the (0, 1, 0) direction. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 3-coordinate geometry to three equivalent Co atoms. There are two shorter (2.84 Å) and one longer (3.09 Å) Pu–Co bond lengths. In the second Pu site, Pu is bonded in a 2-coordinate geometry to two equivalent Co atoms. Both Pu–Co bond lengths are 2.52 Å. Co is bonded in a 10-coordinate geometry to eight Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4Te16Pd3 by Materials Project

Ta4Pd3Te16 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta4Pd3Te16 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Te+1.62- atoms. There are a spread of Ta–Te bond distances ranging from 2.85–2.96 Å. In the second Ta5+ site, Ta5+ is bonded to six Te+1.62- atoms to form distorted TaTe6 octahedra that share edges with two equivalent PdTe6 octahedra and edges with four equivalent TaTe6 octahedra. There are a spread of Ta–Te bond distances ranging from 2.67–2.95 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form edge-sharing PdTe6 octahedra. There are four shorter (2.70 Å) and two longer (2.83 Å) Pd–Te bond lengths. In the second Pd2+ site, Pd2+ is bonded to six Te+1.62- atoms to form distorted PdTe6 octahedra that share edges with two equivalent TaTe6 octahedra and edges with two equivalent PdTe6 octahedra. There are a spread of Pd–Te bond distances ranging from 2.74–2.98 Å. There are eight inequivalent Te+1.62- sites. In the first Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the second Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the third Te+1.62- site, Te+1.62- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the fourth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Pd2+ atoms. In the fifth Te+1.62- site, Te+1.62- is bonded in a 2-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the sixth Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pd2+ atoms. In the seventh Te+1.62- site, Te+1.62- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pd2+ atom. In the eighth Te+1.62- site, Te+1.62- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBN by Materials Project

UBN crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UBN sheets oriented in the (0, 1, 0) direction. U6+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing UN5 square pyramids. There are one shorter (2.37 Å) and four longer (2.44 Å) U–N bond lengths. B3- is bonded in a single-bond geometry to one N3- atom. The B–N bond length is 1.52 Å. N3- is bonded in a distorted single-bond geometry to five equivalent U6+ and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdPS3 by Materials Project

CdPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPS3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. All Cd–S bond lengths are 2.76 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn4SI6 by Materials Project

Sn4SI6 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sn4SI6 sheets oriented in the (-1, 0, 1) direction. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to one S2- and four I1- atoms to form distorted SnSI4 square pyramids that share corners with two equivalent SnI6 octahedra and edges with two equivalent SnSI4 square pyramids. The corner-sharing octahedral tilt angles are 63°. The Sn–S bond length is 2.66 Å. There are two shorter (3.18 Å) and two longer (3.32 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to five I1- atoms to form SnI5 square pyramids that share corners with two equivalent SnI6 octahedra and edges with four equivalent SnI5 square pyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sn–I bond distances ranging from 3.07–3.25 Å. In the third Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to three equivalent S2- and two equivalent I1- atoms. There are one shorter (2.64 Å) and two longer (2.78 Å) Sn–S bond lengths. Both Sn–I bond lengths are 3.52 Å. In the fourth Sn2+ site, Sn2+ is bonded to six I1- atoms to form SnI6 octahedra that share corners with four SnSI4 square pyramids and edges with two equivalent SnI6 octahedra. There are a spread of Sn–I bond distances ranging from 3.16–3.32 Å. S2- is bonded to four Sn2+ atoms to form a mixture of distorted edge and corner-sharing SSn4 tetrahedra. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Sn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the fourth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the fifth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaB5H10O13 by Materials Project

NaB5H10O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaB5H10O13 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.46 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.32 Å) Na–O bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. All B–O bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two B3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one B3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Cu2S7 by Materials Project

Fe4Cu2S7 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two Fe4Cu2S7 sheets oriented in the (0, 0, 1) direction. Fe3+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.12–2.19 Å. Cu1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.58 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Cu1+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two equivalent Cu1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Sn2O3 by Materials Project

Cs2Sn2O3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Cs2Sn2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.44 Å. In the second Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (3.04 Å) and one longer (3.15 Å) Cs–O bond lengths. There are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.08 Å) and two longer (2.09 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sn–O bond lengths are 2.10 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sn2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Cs1+ and two Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeCl7 by Materials Project

FeTeCl7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeCl7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four Cl1- atoms to form FeCl4 tetrahedra that share corners with three TeCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Fe–Cl bond distances ranging from 2.15–2.24 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.07 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share corners with three FeCl4 tetrahedra. There are a spread of Te–Cl bond distances ranging from 2.34–3.01 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Fe3+ and one Te4+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeTeBr7 by Materials Project

FeTeBr7 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one FeTeBr7 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–Br bond distances ranging from 2.31–2.39 Å. In the second Fe3+ site, Fe3+ is bonded to four Br1- atoms to form FeBr4 tetrahedra that share corners with three TeBr6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are one shorter (2.31 Å) and three longer (2.38 Å) Fe–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.20 Å. In the second Te4+ site, Te4+ is bonded to six Br1- atoms to form TeBr6 octahedra that share corners with three FeBr4 tetrahedra. There are a spread of Te–Br bond distances ranging from 2.52–3.19 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the second Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the third Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the fourth Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the sixth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the seventh Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one Te4+ atom. In the eleventh Br1- site, Br1- is bonded in a single-bond geometry to one Fe3+ atom. In the twelfth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the thirteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom. In the fourteenth Br1- site, Br1- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2NiSe5 by Materials Project

Ta2NiSe5 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ta2NiSe5 sheets oriented in the (0, 1, 0) direction. Ta4+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 octahedra, edges with four equivalent TaSe6 octahedra, and edges with two equivalent NiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ta–Se bond distances ranging from 2.55–2.70 Å. Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with two equivalent NiSe4 tetrahedra and edges with four equivalent TaSe6 octahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Ni–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta4+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ta4+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2NiSe7 by Materials Project

Ta2NiSe7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Ta2NiSe7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.62–2.77 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent NiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are a spread of Ta–Se bond distances ranging from 2.50–2.76 Å. Ni4+ is bonded to six Se2- atoms to form distorted NiSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with two equivalent NiSe6 octahedra. There are a spread of Ni–Se bond distances ranging from 2.42–2.72 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Ni4+ atom. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Ni4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ta5+ and one Ni4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ta5+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ta5+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ta5+ and two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O2F5 by Materials Project

Sb3O2F5 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one Sb3O2F5 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are two shorter (1.97 Å) and two longer (2.14 Å) Sb–F bond lengths. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three F1- atoms. The Sb–O bond length is 2.00 Å. There are a spread of Sb–F bond distances ranging from 1.98–2.37 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.21 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.06–2.29 Å. The Sb–F bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PH7CN2O5 by Materials Project

CPN2H7O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CPN2H7O5 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.31 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.13 Å) and one longer (1.30 Å) H–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one P5+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPS4 by Materials Project

CrPS4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CrPS4 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.47 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent CrS6 octahedra and edges with two equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of P–S bond distances ranging from 2.03–2.11 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5Cl8 by Materials Project

Sc5Cl8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sc5Cl8 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six Cl atoms to form ScCl6 octahedra that share corners with four equivalent ScCl4 trigonal pyramids and edges with two equivalent ScCl6 octahedra. There are four shorter (2.52 Å) and two longer (2.63 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded to four Cl atoms to form distorted ScCl4 trigonal pyramids that share corners with two equivalent ScCl6 octahedra and corners with two equivalent ScCl4 trigonal pyramids. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. All Sc–Cl bond lengths are 2.63 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the third Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Te3 by Materials Project

Ta2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Ta2Te3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 pentagonal pyramids that share a cornercorner with one TaTe5 trigonal bipyramid, edges with four equivalent TaTe6 pentagonal pyramids, edges with two equivalent TaTe5 trigonal bipyramids, and a faceface with one TaTe6 pentagonal pyramid. There are two shorter (2.81 Å) and four longer (2.90 Å) Ta–Te bond lengths. In the second Ta3+ site, Ta3+ is bonded to five Te2- atoms to form distorted TaTe5 trigonal bipyramids that share a cornercorner with one TaTe6 pentagonal pyramid, edges with two equivalent TaTe6 pentagonal pyramids, and edges with four equivalent TaTe5 trigonal bipyramids. There are four shorter (2.81 Å) and one longer (2.89 Å) Ta–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Ta3+ atoms.

36 MATERIALS SCIENCE↗