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DOE OSTI2020

Materials Data on Sm2Mn12P7 by Materials Project

Sm2Mn12P7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to six P atoms. All Sm–P bond lengths are 2.89 Å. In the second Sm site, Sm is bonded in a 6-coordinate geometry to six P atoms. All Sm–P bond lengths are 2.88 Å. There are twelve inequivalent Mn sites. In the first Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the second Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the third Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are three shorter (2.34 Å) and one longer (2.40 Å) Mn–P bond lengths. In the fourth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the fifth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.22–2.29 Å. In the sixth Mn site, Mn is bonded to four P atoms to form a mixture of distorted edge and corner-sharing MnP4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.29 Å) Mn–P bond lengths. In the seventh Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the eighth Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the ninth Mn site, Mn is bonded to four P atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. There are a spread of Mn–P bond distances ranging from 2.32–2.37 Å. In the tenth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. In the eleventh Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. In the twelfth Mn site, Mn is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Mn–P bond distances ranging from 2.42–2.56 Å. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the fourth P site, P is bonded in a 3-coordinate geometry to nine Mn atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMnH5(SO5)2 by Materials Project

KMnH5(SO5)2 is beta Polonium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one KMnH5(SO5)2 cluster. K1+ is bonded in a 1-coordinate geometry to one O2- atom. The K–O bond length is 2.62 Å. Mn2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.93–2.20 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a 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 distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.70–1.84 Å. In the second S6+ site, S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. The O–O bond length is 1.42 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one H1+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one O2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one H1+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.81 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.93 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.20 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.18 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.21 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.04 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.05 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the ninth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.63 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.17 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.18 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.84 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.39 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.82 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.62 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.62 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.58 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlH8C16(O2F9)4 by Materials Project

Li(H2O)4Al(CO)4(CF3)12 crystallizes in the tetragonal I-4 space group. The structure is zero-dimensional and consists of twenty-four fluoroform molecules, two Al(CO)4 clusters, and two Li(H2O)4 clusters. In each Al(CO)4 cluster, Al3+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Al–O bond lengths are 1.75 Å. C+2.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.35 Å. O2- is bonded in a bent 150 degrees geometry to one Al3+ and one C+2.50+ atom. In each Li(H2O)4 cluster, Li1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.94 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a trigonal planar geometry to one Li1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH3S4N4Cl5O by Materials Project

H(NS)4SnH2OCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and four SnH2OCl5 clusters. In each SnH2OCl5 cluster, Sn4+ is bonded in an octahedral geometry to one O2- and five Cl1- atoms. The Sn–O bond length is 2.31 Å. There are a spread of Sn–Cl bond distances ranging from 2.42–2.48 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted water-like geometry to one Sn4+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H6AuN2ClO4 by Materials Project

AuN2H6ClO4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AuN2H6 clusters and four ClO4 clusters. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two equivalent N1+ atoms. Both Au–N bond lengths are 2.08 Å. N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In two of the AuN2H6 clusters, Au1+ is bonded in a linear geometry to two N1+ atoms. Both Au–N bond lengths are 2.08 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N1+ site, N1+ is bonded in a trigonal non-coplanar geometry to one Au1+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1+ atom. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.79 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.12 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.09 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.13 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are four shorter (2.93 Å) and four longer (2.97 Å) Mg–Si bond lengths. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the ninth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.60 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.15 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.83 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are two shorter (2.89 Å) and one longer (3.03 Å) Mg–Si bond lengths. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.39 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.45 Å) and one longer (2.78 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are one shorter (2.51 Å) and two longer (2.53 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to five Mg2+ and five Si+2.40- atoms. Both Si–Si bond lengths are 2.62 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgBrO3 by Materials Project

HgO3Br crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight HgO3Br clusters. Hg1+ is bonded in a 1-coordinate geometry to one O2- atom. The Hg–O bond length is 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.68 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Br5+ atom. The O–Br bond length is 1.67 Å. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Hg1+ and one Br5+ atom. The O–Br bond length is 1.75 Å. Br5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2O by Materials Project

SiOSi crystallizes in the monoclinic Cm space group. The structure is one-dimensional and consists of two SiOSi ribbons oriented in the (0, 1, 0) direction. there are two inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one O atom. The Si–O bond length is 1.73 Å. In the second Si site, Si is bonded in a water-like geometry to two equivalent O atoms. Both Si–O bond lengths are 2.00 Å. O is bonded in a trigonal planar geometry to three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgC2SI4O by Materials Project

Cs2HgC2SOI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted single-bond geometry to one O2- and five I1- atoms. The Cs–O bond length is 3.00 Å. There are a spread of Cs–I bond distances ranging from 3.90–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to one S2- and six I1- atoms. The Cs–S bond length is 4.08 Å. There are a spread of Cs–I bond distances ranging from 3.86–4.49 Å. Hg2+ is bonded in a trigonal pyramidal geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.79–3.16 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one S2- atom. The C–C bond length is 1.28 Å. The C–S bond length is 1.63 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one C2+ atom. S2- is bonded in a distorted single-bond geometry to one Cs1+, one C2+, one O2-, and one I1- atom. The S–O bond length is 1.48 Å. The S–I bond length is 3.40 Å. O2- is bonded in a 1-coordinate geometry to one Cs1+ and one S2- atom. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Cs1+, one Hg2+, and one S2- atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two Cs1+ and one Hg2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.88 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.92 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.14 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.07 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.91–3.17 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.01 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.18 Å. In the ninth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are two shorter (2.91 Å) and one longer (3.01 Å) Mg–Si bond lengths. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.84 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.58 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.38 Å) and one longer (2.63 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.42 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.85 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.65 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.55 Å) Si–Si bond lengths. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are two shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to five Mg2+ and five Si+2.40- atoms. The Si–Si bond length is 2.67 Å. In the ninth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to six Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH9O5 by Materials Project

AgH7O4H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one AgH7O4 framework. In the AgH7O4 framework, Ag1+ is bonded to six O2- atoms to form face-sharing AgO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.47–2.61 Å. There are seven 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ag1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ag1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VOF3 by Materials Project

VOF3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one VOF3 ribbon oriented in the (-1, 1, 0) direction and one VOF3 sheet oriented in the (0, 0, 1) direction. In the VOF3 ribbon, V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.61 Å. There are a spread of V–F bond distances ranging from 1.77–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. The O–V bond length is 1.61 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. The F–V bond length is 1.77 Å. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the VOF3 sheet, there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There is one shorter (1.64 Å) and one longer (2.03 Å) V–O bond length. There is two shorter (1.77 Å) and one longer (1.82 Å) V–F bond length. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (2.20 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.77–2.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two V5+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeP2H3(O4F)2 by Materials Project

(K4Fe2P4H5O15F4)2H2O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one water molecule and one K4Fe2P4H5O15F4 framework. In the K4Fe2P4H5O15F4 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to one F1- atom. The K–F bond length is 2.66 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to one F1- atom. The K–F bond length is 2.48 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The K–H bond length is 2.45 Å. There are a spread of K–O bond distances ranging from 2.53–2.74 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of K–O bond distances ranging from 2.62–3.04 Å. The K–F bond length is 2.70 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two O2- and two F1- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Fe–O bond lengths. There are one shorter (1.97 Å) and one longer (2.05 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded in a tetrahedral geometry to one H1+, two O2-, and one F1- atom. The Fe–H bond length is 1.67 Å. There is one shorter (1.90 Å) and one longer (1.93 Å) Fe–O bond length. The Fe–F bond length is 1.85 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal bipyramidal geometry to four O2- and one F1- atom. There are a spread of P–O bond distances ranging from 1.52–1.72 Å. The P–F bond length is 1.89 Å. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.61–1.77 Å. In the third P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to two O2- and one F1- atom. There is one shorter (1.53 Å) and one longer (1.71 Å) P–O bond length. The P–F bond length is 1.69 Å. In the fourth P5+ site, P5+ is bonded in a 5-coordinate geometry to one H1+ and four O2- atoms. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.51–1.96 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted water-like geometry to one K1+ and one Fe3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. 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 1.02 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one O2- atom. The O–O bond length is 1.37 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Fe3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one P5+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one H1+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.75 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.88 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.94 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.00 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to two Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (3.10 Å) Mg–Si bond lengths. In the tenth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.00 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.84 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.73 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.39 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+2.40- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.57 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.52 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to three Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Hg3Cl8 by Materials Project

Hg3Al2Cl8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Hg3Al2Cl8 clusters. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.66 Å. The Hg–Cl bond length is 2.61 Å. In the second Hg site, Hg is bonded in a distorted single-bond geometry to one Hg and one Cl atom. The Hg–Hg bond length is 2.65 Å. The Hg–Cl bond length is 2.58 Å. In the third Hg site, Hg is bonded in a linear geometry to two Hg atoms. There are two inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.23 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four Cl atoms. There are a spread of Al–Cl bond distances ranging from 2.14–2.22 Å. There are eight inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a water-like geometry to one Hg and one Al atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the seventh Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2H4O7 by Materials Project

H4OTa2O6 is Upper Bainite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of eight H4O clusters and one TaO3 framework. In each H4O cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.05 Å. O2- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. In the TaO3 framework, Ta5+ is bonded to six equivalent O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 44°. All Ta–O bond lengths are 1.99 Å. O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH16C4S4N2(O4F3)4 by Materials Project

MgH4S2(NO3)2(CF2)2(CH4O3F4)2(H2O)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four difluoromethane molecules, four sulfur monoxide molecules, four water molecules, four CH4O3F4 clusters, and two MgH4S2(NO3)2 clusters. In each CH4O3F4 cluster, C4+ is bonded in a tetrahedral geometry to one H1+ and three F1- atoms. The C–H bond length is 1.10 Å. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.35 Å. The H–F bond length is 1.04 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the third 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 fourth 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The O–O bond length is 1.23 Å. The O–F bond length is 2.98 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one O2- and one F1- atom. The O–F bond length is 2.80 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ and one O2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one H1+ and one O2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In each MgH4S2(NO3)2 cluster, Mg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.19 Å) Mg–O bond lengths. N5+ is bonded in a bent 120 degrees geometry to one H1+ and one S atom. The N–H bond length is 1.05 Å. The N–S bond length is 1.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S atom. The H–S bond length is 1.38 Å. S is bonded in a trigonal non-coplanar geometry to one N5+, one H1+, and one O2- atom. The S–O bond length is 1.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Mg2+ and one S atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗