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DOE OSTI2020

Materials Data on Rb4CO4 by Materials Project

Rb4CO4 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Rb4CO4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.69–2.93 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.66 Å) and two longer (2.72 Å) Rb–O bond lengths. C4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.42–1.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to four equivalent Rb1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on NbTlBr4O by Materials Project

NbTlOBr4 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of two NbTlOBr4 sheets oriented in the (1, 0, 0) direction. Nb5+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing NbBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.79 Å) and one longer (2.29 Å) Nb–O bond lengths. All Nb–Br bond lengths are 2.58 Å. Tl1+ is bonded in a body-centered cubic geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.39–3.51 Å. O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2O3 by Materials Project

V2O3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two V2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.79–1.87 Å. In the second V3+ site, V3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4B2N4O by Materials Project

Ba4B2N4O crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Ba4B2N4O sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent N3- and one O2- atom. There are two shorter (2.97 Å) and two longer (2.99 Å) Ba–N bond lengths. The Ba–O bond length is 2.77 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to two equivalent N3- and two equivalent O2- atoms. Both Ba–N bond lengths are 2.83 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Ba–O bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 26°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7C3I6O by Materials Project

Y7C3OI6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Y7C3OI6 sheet oriented in the (0, 1, 0) direction. there are four inequivalent Y sites. In the first Y site, Y is bonded to three C and three I atoms to form a mixture of distorted edge and corner-sharing YC3I3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.50 Å) and two longer (2.59 Å) Y–C bond lengths. There are one shorter (3.18 Å) and two longer (3.25 Å) Y–I bond lengths. In the second Y site, Y is bonded in a 1-coordinate geometry to two equivalent C, one O, and three I atoms. Both Y–C bond lengths are 2.50 Å. The Y–O bond length is 2.19 Å. There are one shorter (3.01 Å) and two longer (3.35 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 2-coordinate geometry to two equivalent C, two equivalent O, and two equivalent I atoms. Both Y–C bond lengths are 2.66 Å. Both Y–O bond lengths are 2.23 Å. Both Y–I bond lengths are 3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to three C and three I atoms. There are one shorter (2.48 Å) and two longer (2.61 Å) Y–C bond lengths. There are two shorter (3.11 Å) and one longer (3.61 Å) Y–I bond lengths. There are two inequivalent C sites. In the first C site, C is bonded to six Y atoms to form CY6 octahedra that share a cornercorner with one CY6 octahedra, edges with four CY6 octahedra, and edges with two equivalent OY4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. In the second C site, C is bonded to six Y atoms to form edge-sharing CY6 octahedra. O is bonded to four Y atoms to form OY4 tetrahedra that share corners with two equivalent OY4 tetrahedra and edges with four equivalent CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 4-coordinate geometry to four equivalent Y atoms. In the second I site, I is bonded in a 2-coordinate geometry to four Y atoms. In the third I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6CNF by Materials Project

CNH6F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CNH6F sheets oriented in the (0, 0, 1) direction. C2- is bonded in a tetrahedral geometry to one N3- and three equivalent H1+ atoms. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C2- and three equivalent H1+ atoms. All N–H bond lengths are 1.06 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. F1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbCO2F3 by Materials Project

NaCSbO2F3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedral tilt angles are 69°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.25–2.40 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnSb2As2F18 by Materials Project

SnSb2As2F18 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one SnSb2As2F18 sheet oriented in the (0, 1, 0) direction. Sn2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Sn–F bond distances ranging from 2.38–2.69 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.75–1.81 Å. In the second As5+ site, As5+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.83 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Sn2+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one As5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Sn2+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a distorted linear geometry to one Sn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuSb2ClO3 by Materials Project

CuSb2O3Cl crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CuSb2O3Cl sheets oriented in the (0, 0, 1) direction. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O trigonal pyramids. The Cu–O bond length is 2.30 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O trigonal pyramids. The Cu–O bond length is 2.30 Å. There are a spread of Cu–Cl bond distances ranging from 2.32–2.34 Å. In the third Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O tetrahedra. The Cu–O bond length is 2.16 Å. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–Cl bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to one O2- and three Cl1- atoms to form corner-sharing CuCl3O tetrahedra. The Cu–O bond length is 2.14 Å. There are a spread of Cu–Cl bond distances ranging from 2.34–2.37 Å. There are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.03 Å) and one longer (2.04 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. All Sb–O bond lengths are 2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.03 Å) Sb–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Cu1+ and two Sb3+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to three Cu1+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the third Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Cu1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbCO2F3 by Materials Project

NaCSbO2F3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two NaCSbO2F3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.53 Å. There are a spread of Na–F bond distances ranging from 2.26–2.40 Å. In the second Na1+ site, Na1+ is bonded to one O2- and five F1- atoms to form a mixture of distorted edge and corner-sharing NaOF5 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. The Na–O bond length is 2.52 Å. There are a spread of Na–F bond distances ranging from 2.25–2.38 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C3+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2F12 by Materials Project

BaSb2F12 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one BaSb2F12 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.18 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ba2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth F1- site, F1- is bonded in a distorted linear geometry to one Ba2+ and one Sb5+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUI3O11 by Materials Project

KUO11I3 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two KUO11I3 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.29 Å. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.44 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one I5+ atom. The O–I bond length is 1.90 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one I5+ atom. The O–I bond length is 1.85 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.80 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent I5+ atoms. There are one shorter (1.88 Å) and one longer (2.58 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2AgPS10 by Materials Project

AgNb2PS10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgNb2PS10 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.50–2.68 Å. In the second Nb5+ site, Nb5+ is bonded to eight S+1.60- atoms to form distorted NbS8 hexagonal bipyramids that share an edgeedge with one PS4 tetrahedra and faces with two equivalent NbS8 hexagonal bipyramids. There are a spread of Nb–S bond distances ranging from 2.49–2.68 Å. Ag1+ is bonded in a 6-coordinate geometry to six S+1.60- atoms. There are a spread of Ag–S bond distances ranging from 2.59–3.45 Å. P5+ is bonded to four S+1.60- atoms to form PS4 tetrahedra that share edges with two NbS8 hexagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. There are ten inequivalent S+1.60- sites. In the first S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one P5+ atom. In the second S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.05 Å. In the third S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fourth S+1.60- site, S+1.60- is bonded in a distorted trigonal non-coplanar geometry to one Nb5+, one Ag1+, and one P5+ atom. In the fifth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom. The S–S bond length is 2.05 Å. In the sixth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two equivalent Ag1+ and one P5+ atom. In the seventh S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. The S–S bond length is 2.03 Å. In the eighth S+1.60- site, S+1.60- is bonded in a 2-coordinate geometry to two Nb5+ and one S+1.60- atom. In the ninth S+1.60- site, S+1.60- is bonded in a 3-coordinate geometry to two Nb5+ and one S+1.60- atom. In the tenth S+1.60- site, S+1.60- is bonded in a 4-coordinate geometry to two Nb5+, one Ag1+, and one S+1.60- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FePS3 by Materials Project

FePS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one FePS3 sheet oriented in the (0, 0, 1) direction. Fe3+ is bonded to six S2- atoms to form edge-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.51–2.53 Å. P3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are one shorter (2.04 Å) and two longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Fe3+ and one P3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrBrN by Materials Project

ZrNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrNBr sheet oriented in the (0, 0, 1) direction. Zr4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. All Zr–N bond lengths are 2.17 Å. Both Zr–Br bond lengths are 2.78 Å. N3- is bonded to four equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgF by Materials Project

HgF crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two HgF sheets oriented in the (0, 0, 1) direction. Hg1+ is bonded in a 1-coordinate geometry to five equivalent F1- atoms. There are one shorter (2.17 Å) and four longer (2.82 Å) Hg–F bond lengths. F1- is bonded in a 1-coordinate geometry to five equivalent Hg1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgO2F by Materials Project

AgO2F crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AgO2F sheets oriented in the (1, 0, 0) direction. Ag is bonded to two equivalent O and four equivalent F atoms to form a mixture of distorted edge and corner-sharing AgO2F4 pentagonal pyramids. Both Ag–O bond lengths are 2.27 Å. There are a spread of Ag–F bond distances ranging from 2.26–2.62 Å. O is bonded in a bent 120 degrees geometry to one Ag and one O atom. The O–O bond length is 1.27 Å. F is bonded to four equivalent Ag atoms to form a mixture of distorted edge and corner-sharing FAg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRe2O4F7 by Materials Project

KRe2O4F7 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two KRe2O4F7 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six F1- atoms. Both K–O bond lengths are 3.07 Å. There are a spread of K–F bond distances ranging from 2.78–2.92 Å. Re7+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing ReO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.71 Å) and one longer (1.72 Å) Re–O bond length. There are a spread of Re–F bond distances ranging from 1.89–2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one K1+ and one Re7+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Re7+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one Re7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Re7+ atom.

36 MATERIALS SCIENCE↗